Crystallography Open Database

Information card for entry 1546495

Preview

Coordinates	1546495.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2Nitrobenzoic Acid + Isonicotinamide
Formula	C26 H22 N6 O10
Calculated formula	C26 H22 N6 O10
SMILES	c1c[nH+]ccc1C(=O)N.c1cnccc1C(=O)N.c1cccc(c1C(=O)[O-])N(=O)=O.c1cccc(c1N(=O)=O)C(=O)O
Title of publication	Will they co-crystallize?
Authors of publication	Wicker, Jerome G. P.; Crowley, Lorraine M.; Robshaw, Oliver; Little, Edmund J.; Stokes, Stephen P.; Cooper, Richard I.; Lawrence, Simon E.
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	36
Pages of publication	5336 - 5340
a	8.873 ± 0.002 Å
b	34.245 ± 0.008 Å
c	9.175 ± 0.002 Å
α	90°
β	105.942 ± 0.008°
γ	90°
Cell volume	2680.7 ± 1.1 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
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	0.0661
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546495.cif
198498	2017-07-06	cif/ Adding structures of 1546484, 1546485, 1546486, 1546487, 1546488, 1546489, 1546490, 1546491, 1546492, 1546493, 1546494, 1546495, 1546496 via cif-deposit CGI script.	1546495.cif