Information card for entry 1508404

Structure parameters

• Formula: C31 H21 Mo N5 O3
• Calculated formula: C31 H21 Mo N5 O3
• SMILES: [Mo]1([n]2ccccc2Nc2ncccc2)([n]2c3ccccc3ccc2c2[n]1c1c(cc2)cccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Short Intramolecular N-H...C(carbonyl) Interactions in Mixed-Ligand Molybdenum Hexacarbonyl Derivatives
• Authors of publication: Budge, Matthew G.; Muir, Kathleen J.; McQuillan, Geoffrey P.; Harrison, William T.A.
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 47 - 58
• a: 11.4788 ± 0.0006 Å
• b: 19.073 ± 0.001 Å
• c: 11.9881 ± 0.0006 Å
• α: 90°
• β: 95.179 ± 0.001°
• γ: 90°
• Cell volume: 2613.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No