Information card for entry 2243323

Structure parameters

• Chemical name: <i>trans</i>-Acetyldicarbonyl(η^5^-cyclopentadienyl)(3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane)molybdenum(II)
• Formula: C18 H24 Mo N3 O5 P
• Calculated formula: C18 H24 Mo N3 O5 P
• SMILES: [Mo]1234([P]56CN(CN(C5)CN(C6)C(=O)C)C(=O)C)(C#[O])(C#[O])(C(=O)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Crystal structures of <i>trans</i>-acetyldicarbonyl(η^5^-cyclopentadienyl)(1,3,5-triaza-7-phosphaadamantane)molybdenum(II) and <i>trans</i>-acetyldicarbonyl(η^5^-cyclopentadienyl)(3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane)molybdenum(II)
• Authors of publication: Anstey, Mitchell R.; Bost, John L.; Grumman, Anna S.; Kennedy, Nicholas D.; Whited, Matthew T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 547 - 551
• a: 12.8674 ± 0.0004 Å
• b: 11.6366 ± 0.0003 Å
• c: 14.4655 ± 0.0005 Å
• α: 90°
• β: 113.224 ± 0.004°
• γ: 90°
• Cell volume: 1990.45 ± 0.12 ų
• Cell temperature: 99.97 ± 0.13 K
• Ambient diffraction temperature: 99.97 ± 0.13 K
• Number of distinct elements: 6
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes