Zobrazeno 1 - 10
of 182
pro vyhledávání: '"hirshfeld atom refinement"'
Autor:
Michał Leszek Chodkiewicz, Barbara Olech, Kunal Kumar Jha, Paulina Maria Dominiak, Krzysztof Woźniak
Publikováno v:
IUCrJ, Vol 11, Iss 5, Pp 730-736 (2024)
Reaching beyond the commonly used spherical atomic electron density model allows one to greatly improve the accuracy of hydrogen atom structural parameters derived from X-ray data. However, the effects of atomic asphericity are less explored for elec
Externí odkaz:
https://doaj.org/article/94c0c1363f9c485fa2c1c208e913a152
Publikováno v:
IUCrJ, Vol 11, Iss 1, Pp 45-56 (2024)
Hirshfeld atom refinement (HAR) is a method which enables the user to obtain more accurate positions of hydrogen atoms bonded to light chemical elements using X-ray data. When data quality permits, this method can be extended to hydrogen-bonded trans
Externí odkaz:
https://doaj.org/article/e08548fe2156435ea3d8774d2a8675c3
Publikováno v:
IUCrData, Vol 9, Iss 4, p x240346 (2024)
The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C15H22O, are presented. The structural results are compared with a previous powder X-ray synchrotron study
Externí odkaz:
https://doaj.org/article/8113a1d3fd9649c0a55b4dbe6fb11a1b
Publikováno v:
Acta Crystallographica Section E: Crystallographic Communications, Vol 79, Iss 10, Pp 916-919 (2023)
The title compound, 2,6-dibromo-3,4,5-trimethoxybenzoic acid (DBrTMBA), C10H10Br2O5, was obtained by bromination and transhalogenation of 2-iodo-3,4,5-trimethoxybenzoic acid with KBrO3. Like the previously reported 2,6-diiodo-3,4,5-trimethoxybenzoic
Externí odkaz:
https://doaj.org/article/f20f63da20ac4feb8cd92563246c374a
Autor:
Michal L. Chodkiewicz, Roman Gajda, Barbara Lavina, Sergey Tkachev, Vitali B. Prakapenka, Przemyslaw Dera, Krzysztof Wozniak
Publikováno v:
IUCrJ, Vol 9, Iss 5, Pp 573-579 (2022)
Water is an essential chemical compound for living organisms, and twenty of its different crystal solid forms (ices) are known. Still, there are many fundamental problems with these structures such as establishing the correct positions and thermal mo
Externí odkaz:
https://doaj.org/article/107bff11c12b473f8d469d163a701d1d
Akademický článek
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Akademický článek
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Publikováno v:
IUCrJ, Vol 9, Iss 4, Pp 497-507 (2022)
Details of the validation of disorder modelling with Hirshfeld atom refinement (HAR) for a previously investigated organo-gold(I) compound are presented here. The impact of refining disorder on HAR results is discussed using an analysis of the differ
Externí odkaz:
https://doaj.org/article/2a87009c7db84345863cd586bc8e1639
Publikováno v:
IUCrJ, Vol 9, Iss 2, Pp 298-315 (2022)
Hirshfeld atom refinement (HAR) is one of the most effective methods for obtaining accurate structural parameters for hydrogen atoms from X-ray diffraction data. Unfortunately, it is also relatively computationally expensive, especially for larger mo
Externí odkaz:
https://doaj.org/article/5d2277607de848af98b1448263395aab
Publikováno v:
IUCrJ, Vol 9, Iss 2, Pp 286-297 (2022)
Hirshfeld atom refinement (HAR) is an X-ray diffraction refinement method that, in numerous publications, has been shown to give H-atom bond lengths in close agreement with neutron diffraction derived values. Presented here is a first evaluation of a
Externí odkaz:
https://doaj.org/article/ef4c9819e2df42e096458cbf52947a66