Crystallography Open Database

Information card for entry 4509154

Preview

Coordinates	4509154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 N2 O2
Calculated formula	C32 H26 N2 O2
SMILES	c1cc2c(O)cccc2cc1.c1nccc(c1)/C=C/c1ccncc1.c1(cccc2ccccc12)O
Title of publication	Synthesis and Structural Characterization of Cocrystals and Pharmaceutical Cocrystals: Mechanochemistry vs Slow Evaporation from Solution
Authors of publication	Weyna, David R.; Shattock, Tanise; Vishweshwar, Peddy; Zaworotko, Michael J.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	2
Pages of publication	1106
a	6.8699 ± 0.0007 Å
b	25.45 ± 0.003 Å
c	7.6379 ± 0.0008 Å
α	90°
β	110.106 ± 0.002°
γ	90°
Cell volume	1254 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
179627 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/91.	4509154.cif
97139	2014-01-29	cif/ Adding structures of 4509154 via cif-deposit CGI script.	4509154.cif