Crystallography Open Database

Information card for entry 7212872

Preview

Coordinates	7212872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O4
Calculated formula	C16 H18 N2 O4
SMILES	C(CC(=O)O)C(=O)O.c1(ccncc1)CCc1ccncc1
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	21.121 ± 0.002 Å
b	4.9224 ± 0.0003 Å
c	16.638 ± 0.001 Å
α	90°
β	119.752 ± 0.006°
γ	90°
Cell volume	1501.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0733
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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.	7212872.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.	7212872.cif