Information card for entry 2243322

Structure parameters

• Chemical name: <i>trans</i>-Acetyldicarbonyl(η^5^-cyclopentadienyl)(1,3,5-triaza-7-phosphaadamantane)molybdenum(II)
• Formula: C15 H20 Mo N3 O3 P
• Calculated formula: C15 H20 Mo N3 O3 P
• SMILES: [Mo]1234([P]56CN7CN(C5)CN(C6)C7)(C#[O])(C#[O])(C(=O)C)[cH]5[cH]4[cH]3[cH]2[cH]15
• 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: 9.7919 ± 0.0014 Å
• b: 14.5757 ± 0.0013 Å
• c: 12.114 ± 0.0012 Å
• α: 90°
• β: 107.694 ± 0.006°
• γ: 90°
• Cell volume: 1647.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 6
• 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: 0.0255
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes