Crystallography Open Database

Information card for entry 1546489

Preview

Coordinates	1546489.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nicotinamide + 2Nitrobenzoic Acid from MeCN
Formula	C20 H16 N4 O9
Calculated formula	C20 H16 N4 O9
SMILES	c1(ccccc1C(=O)O)N(=O)=O.c1[nH+]cccc1C(=O)N.c1(ccccc1N(=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	27.715 ± 0.003 Å
b	7.0371 ± 0.0007 Å
c	21.947 ± 0.002 Å
α	90°
β	105.132 ± 0.004°
γ	90°
Cell volume	4132 ± 0.7 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1546489.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.	1546489.cif