Crystallography Open Database

Information card for entry 4108006

Preview

Coordinates	4108006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H91 O12 P3 S4 W
Calculated formula	C49 H73 O12 P3 S4 W
SMILES	[WH]12([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)Oc3c4S(=[O]2)(=O)c2c(O1)c(S(=O)(=O)c1c([O-])c(S(=O)(=O)c5c(O)c(S(=O)(=O)c3cc(c4)C(C)(C)C)cc(c5)C(C)(C)C)cc(c1)C(C)(C)C)cc(c2)C(C)(C)C
Title of publication	Mononuclear and Dinuclear Molybdenum and Tungsten Complexes of p-tert-Butyltetrathiacalix[4]arene and p-tert-Butyltetrasulfonylcalix[4]arene: Facile Cleavage of the Calixarene Ligand Framework by Nickel
Authors of publication	Daniela Buccella; Gerard Parkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8617 - 8619
a	14.1372 ± 0.0006 Å
b	24.2372 ± 0.0011 Å
c	21.5715 ± 0.001 Å
α	90°
β	107.351 ± 0.001°
γ	90°
Cell volume	7055.1 ± 0.5 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
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	0.1038
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178826 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/80.	4108006.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108006.cif
56341	2012-05-10	cif/ Adding structures of 4108006 via cif-deposit CGI script.	4108006.cif