Crystallography Open Database

Information card for entry 7212756

Preview

Coordinates	7212756.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	AR-cc-1a-1 2-amino-5-bromopyridine, 4-NC-PhCOOH
Formula	C13 H10 Br N3 O2
Calculated formula	C13 H10 Br N3 O2
SMILES	Brc1ccc([nH+]c1)N.c1(C(=O)[O-])ccc(cc1)C#N
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	12.3903 ± 0.0008 Å
b	5.6871 ± 0.0003 Å
c	18.029 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1270.41 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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.	7212756.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.	7212756.cif