Information card for entry 4075586

Structure parameters

• Formula: C22 H29 Mo2 N O S3
• Calculated formula: C22 H29 Mo2 N O S3
• SMILES: [Mo]12345678([Mo]9%10%11%12([S]1C)([S]2C)([S]3C)(C(=[O]4)Nc1c(cccc1C)C)[cH]1[cH]%12[cH]%11[cH]%10[cH]91)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 15.6163 ± 0.0003 Å
• b: 8.9018 ± 0.0002 Å
• c: 16.8896 ± 0.0004 Å
• α: 90°
• β: 93.291 ± 0.001°
• γ: 90°
• Cell volume: 2344 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No