Information card for entry 4075196

Structure parameters

• Formula: C42.5 H35 Cl O W
• Calculated formula: C42.5 H35 Cl O W
• SMILES: [W]12345([C](#[C]5c5ccccc5)c5ccccc5)([C@@H]5[C@H]([CH]1=[CH]2C3CC5)c1ccccc1)(C#[O])[C](#[C]4c1ccccc1)c1ccccc1.C(Cl)Cl.[W]12345([C](#[C]5c5ccccc5)c5ccccc5)([C@H]5[C@@H]([CH]1=[CH]2C3CC5)c1ccccc1)(C#[O])[C](#[C]4c1ccccc1)c1ccccc1
• Title of publication: Bis(alkyne)cycloheptadienyl and Bis(alkyne)σ,η3-cycloheptenediyl Complexes of Tungsten
• Authors of publication: Choi, Hojae; Chen, Weichun; Aistars, Arnis; Lough, Alan J.; Sheridan, John B.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2574
• a: 16.9094 ± 0.0004 Å
• b: 9.8757 ± 0.0002 Å
• c: 21.4777 ± 0.0004 Å
• α: 90°
• β: 110.249 ± 0.001°
• γ: 90°
• Cell volume: 3364.95 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No