Crystallography Open Database

Information card for entry 4509343

Preview

Coordinates	4509343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13.33 H25.33 N5.33 O4 S2.67
Calculated formula	C13.3333 H25.3333 N5.33333 O4 S2.66667
Title of publication	Crystal Engineering with Cocrystals of Benzo-[18]Crown-6 and Urea and Thiourea Derivatives
Authors of publication	Wishkerman, Sara; Bernstein, Joel; Hickey, Magali B.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	7
Pages of publication	3204
a	10.854 ± 0.006 Å
b	9.211 ± 0.005 Å
c	30.931 ± 0.018 Å
α	90°
β	96.404 ± 0.012°
γ	90°
Cell volume	3073 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1771
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for significantly intense reflections	0.2321
Weighted residual factors for all reflections included in the refinement	0.2709
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179629 (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 4/50/93.	4509343.cif
97226	2014-01-29	cif/ Adding structures of 4509343 via cif-deposit CGI script.	4509343.cif