Crystallography Open Database

Information card for entry 1546484

Preview

Coordinates	1546484.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Isonicotinamide + 3MeO benzoic acid From MeCN
Formula	C22 H22 N2 O7
Calculated formula	C22 H22 N2 O7
SMILES	OC(=O)c1cc(OC)ccc1.OC(=O)c1cc(OC)ccc1.O=C(N)c1ccncc1
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	10.443 ± 0.008 Å
b	12.603 ± 0.011 Å
c	17.396 ± 0.016 Å
α	110.9 ± 0.02°
β	98.5 ± 0.02°
γ	90.185 ± 0.019°
Cell volume	2112 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1252
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	1546484.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.	1546484.cif