Crystallography Open Database

Information card for entry 4119823

4119822 << 4119823 >> 4119824

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Structure parameters

Common name	chisholm1925
Formula	C64 H74 Mo2 N2 O10 S2
Calculated formula	C64 H74 Mo2 N2 O10 S2
Title of publication	Metal-Metal Quadruple Bonds Supported by 5-Ethynylthiophene-2-carboxylato Ligands: Preparation, Molecular and Electronic Structures, Photoexcited State Dynamics, and Application as Molecular Synthons
Authors of publication	Samantha E. Brown-Xu; Malcolm H. Chisholm; Christopher B. Durr; Thomas F. Spilker
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8254 - 8259
a	10.0483 ± 0.0001 Å
b	11.2756 ± 0.0001 Å
c	14.6132 ± 0.0002 Å
α	79.001 ± 0.001°
β	73.124 ± 0.001°
γ	84.292 ± 0.001°
Cell volume	1553.57 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0614
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.178
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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