Information card for entry 2012010

Structure parameters

• Chemical name: 4,7-diphenyl-1,10-phenanthrolinetetracarbonylmolybdenum
• Formula: C28 H16 Mo N2 O4
• Calculated formula: C28 H16 Mo N2 O4
• SMILES: [Mo]1([n]2ccc(c3ccc4c(cc[n]1c4c23)c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: A molybdenum complex with 4,7-diphenyl-1,10-phenanthroline
• Authors of publication: Xie, Xiang-Jin; Jin, Xiang-Lin; Tang, Ka-Luo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 696 - 697
• a: 9.8354 ± 0.0001 Å
• b: 7.5648 ± 0.0001 Å
• c: 31.1172 ± 0.0004 Å
• α: 90°
• β: 94.4628 ± 0.0004°
• γ: 90°
• Cell volume: 2308.19 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0381
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes