Crystallography Open Database

Information card for entry 7212865

Preview

Coordinates	7212865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 N2 O4
Calculated formula	C22 H30 N2 O4
SMILES	C(C(=O)O)CCCCCCCC(=O)O.n1ccc(CCc2ccncc2)cc1
Title of publication	Remarkable reversal of melting point alternation by co-crystallization
Authors of publication	Braga, Dario; Dichiarante, Elena; Palladino, Giuseppe; Grepioni, Fabrizia; Chierotti, Michele R.; Gobetto, Roberto; Pellegrino, Luca
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3534
a	6.9363 ± 0.0004 Å
b	6.9574 ± 0.0004 Å
c	12.0029 ± 0.0008 Å
α	77.23 ± 0.005°
β	73.739 ± 0.006°
γ	71.192 ± 0.006°
Cell volume	520.9 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1432
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	0.862
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
180459 (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 7/21/28.	7212865.cif
93306	2014-01-12	cif/ Adding structures of 7212865, 7212866, 7212867, 7212868, 7212869, 7212870, 7212871, 7212872, 7212873, 7212874, 7212875 via cif-deposit CGI script.	7212865.cif