Information card for entry 4075585

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 ų
• 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 Fobs: No