Information card for entry 1508403

Structure parameters

• Formula: C25 H17 Mo N5 O3
• Calculated formula: C25 H17 Mo N5 O3
• SMILES: [Mo]1([n]2cccc3c2c2[n]1cccc2cc3)([n]1ccccc1Nc1ncccc1)(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: 11.0965 ± 0.0005 Å
• b: 13.0586 ± 0.0006 Å
• c: 16.6135 ± 0.0008 Å
• α: 90°
• β: 108.324 ± 0.001°
• γ: 90°
• Cell volume: 2285.31 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No