Information card for entry 7040101

Structure parameters

• Common name: Cr(CO)6_90degree
• Formula: C6 Cr O6
• Calculated formula: C6 Cr O6
• SMILES: C(#[O])[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory.
• Authors of publication: Deringer, Volker L.; Wang, Ai; George, Janine; Dronskowski, Richard; Englert, Ulli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13680 - 13685
• a: 11.5165 ± 0.0003 Å
• b: 10.9267 ± 0.0002 Å
• c: 6.2156 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 782.15 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No