Crystallography Open Database

Information card for entry 7211139

Preview

Coordinates	7211139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N2 O7
Calculated formula	C21 H16 N2 O7
SMILES	o1c(c(O)c(=O)c2ccc(O)cc12)c1cc(O)c(O)cc1.O=C(N)c1ccncc1
Title of publication	Cocrystals of fisetin, luteolin and genistein with pyridinecarboxamide coformers: crystal structures, analysis of intermolecular interactions, spectral and thermal characterization
Authors of publication	Sowa, Michał; Ślepokura, Katarzyna; Matczak-Jon, Ewa
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	38
Pages of publication	7696
a	8.945 ± 0.003 Å
b	10.17 ± 0.003 Å
c	11.149 ± 0.003 Å
α	111.26 ± 0.03°
β	100.11 ± 0.03°
γ	97.47 ± 0.03°
Cell volume	909.6 ± 0.5 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	0.1456
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
180442 (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 7/21/11.	7211139.cif
90213	2013-11-17	cif/ Adding structures of 7211139, 7211140, 7211141, 7211142, 7211143, 7211144, 7211145, 7211146, 7211147 via cif-deposit CGI script.	7211139.cif