Crystallography Open Database

Information card for entry 4510737

Preview

Coordinates	4510737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32.6 H30.55 N2.78 O16.81 S4
Calculated formula	C32.595 H30.572 N2.785 O16.81 S4
Title of publication	Isolation and Stabilization of a Pheromone in Crystalline Molecular Capsules
Authors of publication	Xiao, Wenchang; Hu, Chunhua; Ward, Michael D.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	7
Pages of publication	3197
a	21.15 ± 0.004 Å
b	18.254 ± 0.003 Å
c	15.735 ± 0.003 Å
α	90°
β	109.559 ± 0.003°
γ	90°
Cell volume	5724.3 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1159
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.2667
Weighted residual factors for all reflections included in the refinement	0.2839
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4510737.cif
113138	2014-05-08	cif/ Adding structures of 4510737 via cif-deposit CGI script.	4510737.cif