Crystallography Open Database

Information card for entry 4503631

Preview

Coordinates	4503631.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cu2 [C12H8N2]2 [C28H20S4O16] 11.94H2O
Formula	C52 H59.88 Cu2 N4 O27.94 S4
Calculated formula	C52 H36 Cu2 N4 O27.94 S4
Title of publication	Assembly of Supramolecular Compounds with Water-Soluble Calix[4]arenes
Authors of publication	Bi, Yanfeng; Liao, Wuping; Zhang, Hongjie
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	10
Pages of publication	3630
a	14.472 ± 0.005 Å
b	27.273 ± 0.009 Å
c	17.893 ± 0.004 Å
α	90°
β	124.705 ± 0.018°
γ	90°
Cell volume	5806 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1234
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.2178
Weighted residual factors for all reflections included in the refinement	0.235
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179571 (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 4/50/36.	4503631.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503631.cif
41675	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503631, 4503632, 4503633 via cif-deposit CGI script.	4503631.cif