Crystal structure of bromomalonamide: Study of hydrogen bonding and thermal motions

Autor:	M. Neuman, Max T. Rogers, R. F. Picone
Rok vydání:	1974
Předmět:	Bond length Crystallography chemistry.chemical_compound Chemistry Hydrogen bond Amide Thermal General Physics and Astronomy Molecule Orthorhombic crystal system Crystal structure Physical and Theoretical Chemistry Diffractometer
Zdroj:	The Journal of Chemical Physics. 61:4808-4813
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1681806
Popis:	The crystal structure of bromomalonamide, HBrC(CONH2)2, has been determined from MoKa diffractometer data by use of Patterson and Fourier syntheses. The crystals are orthorhombic, Pnma, with cell constants at 22°C: a =9.487(3) A, b =11.294(4) A, c =5.885(3) A, ρc =1.90 g cm−3, pm = 1.85 g cm−3. The value of R1 for 270 observed reflections is 0.029. There are four molecules in the unit cell and one‐half molecule in the asymmetric unit. The bond lengths are C–Br, 1.954(5) A; C=O, 1.236(7) A; C–N, 1.290(5) A; and C–C, 1.522(9) A. The three‐dimensional hydrogen bonding network contains 8‐ and 12‐membered rings with N ··· O distances of 2.94(1) and 2.82(1) A, and H ··· O distances of 2.21(7) and 1.85(7) A, respectively; the N–H ··· O angles are 164(7)°. A rigid body analysis of the thermal motions indicates that there is a librational motion, dominated by the hydrogen bonding scheme, of about 7° about a line joining the amide nitrogens of a molecule.
Databáze:	OpenAIRE
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