Information card for entry 1567362

Structure parameters

• Formula: C6 Mo O6
• Calculated formula: C6 Mo O6
• SMILES: C([Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O])#[O]
• Title of publication: Refinement of anomalous dispersion correction parameters in single-crystal structure determinations
• Authors of publication: Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 5
• a: 11.78656 ± 0.00017 Å
• b: 11.2619 ± 0.00012 Å
• c: 6.3733 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 845.986 ± 0.018 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0143
• Residual factor for significantly intense reflections: 0.0137
• Weighted residual factors for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.0366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0878
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.61988 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No