Information card for entry 4073614

Structure parameters

• Common name: 06189
• Formula: C13 H17 Cr I2 N O3
• Calculated formula: C13 H17 Cr I2 N O3
• SMILES: I[Cr]1234(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: 13.064 ± 0.0009 Å
• b: 9.927 ± 0.0007 Å
• c: 13.9859 ± 0.001 Å
• α: 90°
• β: 91.394 ± 0.001°
• γ: 90°
• Cell volume: 1813.2 ± 0.2 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: 0.0395
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No