Crystallography Open Database

Information card for entry 4509342

Preview

Coordinates	4509342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12.57 H27.43 N6.86 O6.86
Calculated formula	C12.5714 H27.4286 N6.85714 O6.85714
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	8.0391 ± 0.0015 Å
b	10.988 ± 0.002 Å
c	39.944 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3528.4 ± 1.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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.	4509342.cif
97225	2014-01-29	cif/ Adding structures of 4509342 via cif-deposit CGI script.	4509342.cif