Crystallography Open Database

Information card for entry 4075585

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Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H47 Mo2 N3 O S2
Calculated formula	C41 H47 Mo2 N3 O S2
SMILES	C[S]1[Mo]23456789C(=[O][Mo]%10%11%12%1319(=[C]=7N(c1c(cccc1C)C)/C(=N/c1c(cccc1C)C)[c]12[cH]3[cH]4[cH]5[cH]61)([cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[S]8C)N(CC)c1c(cccc1C)C
Title of publication	Formation of C−C, C−N, and C−O Links between Isonitrile, Cyclopentadienyl, and Hydroxide Ligands Bound to Molybdenum(III): Syntheses and Crystal Structures of μ-Aminocarbyne and μ-Amino-oxycarbene Dimolybdenum Complexes
Authors of publication	Ojo, Wilfried-Solo; Paugam, Eddy; Pétillon, François Y.; Schollhammer, Philippe; Talarmin, Jean; Muir, Kenneth W.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	16
Pages of publication	4009
a	12.9957 ± 0.001 Å
b	18.5383 ± 0.0014 Å
c	16.2894 ± 0.0015 Å
α	90 ± 0.007°
β	95.627 ± 0.007°
γ	90 ± 0.006°
Cell volume	3905.5 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1061
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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