Crystallography Open Database

Information card for entry 4108005

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Coordinates	4108005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H87 Mo O12 P3 S4
Calculated formula	C61 H87 Mo O12 P3 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	29.496 ± 0.002 Å
b	16.9091 ± 0.0012 Å
c	27.935 ± 0.002 Å
α	90°
β	107.052 ± 0.001°
γ	90°
Cell volume	13320.1 ± 1.6 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1344
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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