Information card for entry 7013773

Structure parameters

• Formula: C45 H64 Cl2 Mo2 O6
• Calculated formula: C45 H64 Cl2 Mo2 O6
• SMILES: [Mo]12345([C]6(=[CH]1[C]2(=[CH]3[C]4(=[CH]5[C@H]6[C@H]1[C]2([Mo]3456([CH]=2[C]3(=[CH]4[C]5(=[CH]16)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])C#[O])C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])C#[O].C(Cl)Cl
• Title of publication: Mono- and dinuclear molybdenum complexes with sterically demanding cycloheptatrienyl ligands.
• Authors of publication: Tamm, Matthias; Bannenberg, Thomas; Fröhlich, Roland; Grimme, Stefan; Gerenkamp, Mareike
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 3
• Pages of publication: 482 - 491
• a: 10.313 ± 0.001 Å
• b: 17.431 ± 0.001 Å
• c: 12.472 ± 0.001 Å
• α: 90°
• β: 92.09 ± 0.01°
• γ: 90°
• Cell volume: 2240.5 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No