Crystallography Open Database

Information card for entry 7212760

Preview

Coordinates	7212760.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	AR-1c-aa13 [N-(5-bromo-2-pyridyl)propionamide]2, fumaric acid
Formula	C20 H22 Br2 N4 O6
Calculated formula	C20 H22 Br2 N4 O6
SMILES	Brc1cnc(cc1)NC(=O)CC.C(=O)(/C=C/C(=O)O)O.Brc1cnc(cc1)NC(=O)CC
Title of publication	Mapping out the synthetic landscape for re-crystallization, co-crystallization and salt formation
Authors of publication	Aakeröy, Christer B.; Rajbanshi, Arbin; Li, Z. Jane; Desper, John
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	12
Pages of publication	4231
a	4.8333 ± 0.0003 Å
b	9.5923 ± 0.0005 Å
c	23.7901 ± 0.0012 Å
α	90°
β	90.961 ± 0.002°
γ	90°
Cell volume	1102.81 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180458 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27.	7212760.cif
93269	2014-01-12	cif/ Adding structures of 7212754, 7212755, 7212756, 7212757, 7212758, 7212759, 7212760, 7212761, 7212762, 7212763, 7212764, 7212765 via cif-deposit CGI script.	7212760.cif