Crystallography Open Database

Information card for entry 4108002

Preview

Coordinates	4108002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H88 Mo O4 P2 S4
Calculated formula	C66 H88 Mo O4 P2 S4
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	13.3569 ± 0.0009 Å
b	14.1906 ± 0.001 Å
c	17.3759 ± 0.0012 Å
α	92.013 ± 0.001°
β	94.763 ± 0.001°
γ	100.333 ± 0.001°
Cell volume	3224.7 ± 0.4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
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.	4108002.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108002.cif
56337	2012-05-10	cif/ Adding structures of 4108002 via cif-deposit CGI script.	4108002.cif