Information card for entry 2006489

Structure parameters

• Chemical name: (Acetonitrilo)(η^5^-1,3-di-t-butylcyclopentadienyl)trichloromolybdenum(IV)
• Formula: C15 H24 Cl3 Mo N
• Calculated formula: C15 H24 Cl3 Mo N
• SMILES: [N](#CC)[Mo]1234([cH]5[c]3([cH]4[cH]2[c]15C(C)(C)C)C(C)(C)C)(Cl)(Cl)Cl
• Title of publication: (Acetonitrile-<i>N</i>)trichloro(η^5^-1,3-di-<i>tert</i>-butylcyclopentadienyl)molybdenum(IV)
• Authors of publication: Scheer, Manfred; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1198 - 1199
• a: 16.84 ± 0.004 Å
• b: 10.859 ± 0.003 Å
• c: 10.039 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1835.8 ± 0.8 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0176
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for all reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0433
• Goodness-of-fit parameter for all reflections: 1.123
• Goodness-of-fit parameter for significantly intense reflections: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No