Information card for entry 1519168

Structure parameters

• Formula: C31 H22 Cl2 I3 Mo N O3 P
• Calculated formula: C31 H22 Cl2 I3 Mo N O3 P
• SMILES: [Mo](I)(I)(I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].ClCCl.n1cccc2ccccc12
• Title of publication: C31H22Cl2I3MoNO3P
• Authors of publication: Baker; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1996
• Pages of publication: 762
• a: 10.539 ± 0.021 Å
• b: 11.209 ± 0.024 Å
• c: 16.58 ± 0.004 Å
• α: 74.9 ± 0.05°
• β: 77.5 ± 0.07°
• γ: 72.15 ± 0.05°
• Cell volume: 1780 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections: 0.1445
• Weighted residual factors for significantly intense reflections: 0.1324
• Goodness-of-fit parameter for all reflections: 0.93
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No