Information card for entry 7009433

Structure parameters

• Formula: C19 H15 Cl2 Mo
• Calculated formula: C19 H15 Cl2 Mo
• SMILES: [Mo]12345(Cl)(Cl)([cH]6[cH]4[cH]3[cH]2[cH]16)[C](#[C]5c1ccccc1)c1ccccc1
• 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: 18.958 ± 0.006 Å
• b: 12.485 ± 0.001 Å
• c: 7.187 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1701.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for all reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No