Information card for entry 4073615

Structure parameters

• Common name: 06168
• Formula: C13 H17 I2 Mo N O3
• Calculated formula: C13 H17 I2 Mo N O3
• SMILES: [Mo]1234(I)(C#[O])(C#[O])(C#[O])[c]5([cH]1[cH]2[cH]3[cH]45)CC[N+](C)(C)C.[I-]
• Title of publication: [(2-(Trimethylammonium)ethyl)cyclopentadienyl]tricarbonylmetalates: Group VI Metal Zwitterions
• Authors of publication: Fischer, Paul J.; Herm, Zoey R.; Kucera, Benjamin E.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4680
• a: 13.0506 ± 0.0013 Å
• b: 10.1154 ± 0.001 Å
• c: 13.9902 ± 0.0013 Å
• α: 90°
• β: 91.389 ± 0.002°
• γ: 90°
• Cell volume: 1846.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0229
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No