Information card for entry 7009432

Structure parameters

• Formula: C17 H26 Cl2 Mo
• Calculated formula: C17 H26 Cl2 Mo
• SMILES: [Mo]1234567(Cl)(Cl)([cH]8[cH]1[cH]2[cH]3[cH]48)[CH](=[C]5([C]6(=C7CC)CC)CC)CC
• Title of publication: Synthesis, characterisation, and molecular and electronic structure of CpMoCl2(R1CCR2) (R1, R2 = Ph, Et, Me): a new class of half-sandwich 17-electron molybdenum(III) organometallics
• Authors of publication: Le Grognec, Erwan; Poli, Rinaldo; Richard, Philippe
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1499
• a: 7.4272 ± 0.0004 Å
• b: 8.5344 ± 0.0003 Å
• c: 13.7739 ± 0.0006 Å
• α: 89.929 ± 0.003°
• β: 79.954 ± 0.003°
• γ: 86.459 ± 0.002°
• Cell volume: 858.01 ± 0.07 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections: 1.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No