Information card for entry 7249588

Structure parameters

• Formula: C12 H11 N2 O8 Re
• Calculated formula: C12 H11 N2 O8 Re
• Title of publication: Intermolecular non-covalent interactions in the organic perrhenates crystal structures: from theory to practice
• Authors of publication: Novikov, Anton P.; Sitanskaia, Anastasiia V.; Volkov, Mikhail A.; Nevolin, Iurii M.; Grigoriev, Mikhail S.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 46
• Pages of publication: 6640 - 6649
• a: 10.7017 ± 0.0009 Å
• b: 11.3642 ± 0.0009 Å
• c: 12.4987 ± 0.0011 Å
• α: 90°
• β: 106.006 ± 0.003°
• γ: 90°
• Cell volume: 1461.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No