Information card for entry 4082694

Structure parameters

• Formula: C36 H41 Mo2 O2 P S
• Calculated formula: C36 H41 Mo2 O2 P S
• SMILES: [Mo]1234567([Mo]89%10%11%12(Oc%13ccccc%13[S]28)([P]1(C1CCCCC1)C1CCCCC1)([C]3c1ccccc1)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)(C#[O])[cH]1[cH]7[cH]6[cH]5[cH]41
• Title of publication: Reactions of the Carbyne-Bridged Radical Complex [Mo2(η5-C5H5)2(μ-CPh)(μ-PCy2)(μ-CO)]+with Bidentate Ligands Having E‒H Bonds (E = O, S, N)
• Authors of publication: Alvarez, M. Angeles; García, M. Esther; Menéndez, Sonia; Ruiz, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 5
• Pages of publication: 1181
• a: 10.5522 ± 0.0004 Å
• b: 27.2973 ± 0.0007 Å
• c: 13.8894 ± 0.0005 Å
• α: 90°
• β: 128.719 ± 0.002°
• γ: 90°
• Cell volume: 3121.5 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1169
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No