Information card for entry 4081606

Structure parameters

• Formula: C34 H32 Cl2 I2 O P2 W
• Calculated formula: C34 H32 Cl2 I2 O P2 W
• SMILES: ClCCl.I[W]1234(I)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([CH]1=[CH]2C2[CH]3=[CH]4C1C2)C#[O]
• Title of publication: Bite Angle Effects of κ2P-dppm vs κ2P-dppe in Seven-Coordinate Complexes: A DFT Case Study
• Authors of publication: Chacko, Aneesh; Idem, Ubong R.; Bains, Chatin H.; Mihichuk, Lynn M.; East, Allan L. L.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5374
• a: 11.7642 ± 0.0002 Å
• b: 14.7736 ± 0.0002 Å
• c: 19.4188 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3374.98 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No