Crystallography Open Database

Information card for entry 7212757

Preview

Coordinates	7212757.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ARcc-1a-aa5 2-amino-5-bromopyridine, 4-nitrobenzoic acid
Formula	C12 H10 Br N3 O4
Calculated formula	C12 H10 Br N3 O4
SMILES	Brc1ccc([nH+]c1)N.c1(C(=O)[O-])ccc(N(=O)=O)cc1
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	7.9727 ± 0.0005 Å
b	6.2956 ± 0.0004 Å
c	24.6286 ± 0.0015 Å
α	90°
β	90.58 ± 0.004°
γ	90°
Cell volume	1236.12 ± 0.13 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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.	7212757.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.	7212757.cif