Crystallography Open Database

Information card for entry 1548136

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Structure parameters

Common name	[Tp(Pr)MoO(OC6H4-2-tBu)(mu-S)Cu(Me3TACN)]
Formula	C39 H65 B Cu Mo N10 O2 S
Calculated formula	C39 H65 B Cu Mo N10 O2 S
SMILES	[Mo]12(S[Cu]34[N]5(CC[N]3(CC[N]4(CC5)C)C)C)(=O)(Oc3ccccc3C(C)(C)C)[n]3n([BH](n4[n]1c(cc4)C(C)C)n1[n]2c(cc1)C(C)C)ccc3C(C)C.N#CC
Title of publication	Models for Aerobic Carbon Monoxide Dehydrogenase: Synthesis, Characterization and Reactivity of Paramagnetic MoVO(μ-S)CuI Complexes
Authors of publication	Gourlay, Craig; Nielsen, David John; Evans, David J.; White, Jonathan; Young, Charles Graham
Journal of publication	Chemical Science
Year of publication	2017
a	11.6337 ± 0.0018 Å
b	27.995 ± 0.004 Å
c	14.248 ± 0.002 Å
α	90°
β	106.27 ± 0.004°
γ	90°
Cell volume	4454.5 ± 1.1 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	8
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	0.193
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	0.74
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548136.cif
203402	2017-11-21	cif/ Adding structures of 1548135, 1548136, 1548137, 1548138 via cif-deposit CGI script.	1548136.cif