Information card for entry 7249589

Structure parameters

• Formula: C4 H5 N2 O4 Re
• Calculated formula: C4 H5 N2 O4 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: 9.8128 ± 0.0003 Å
• b: 9.7587 ± 0.0003 Å
• c: 7.4027 ± 0.0002 Å
• α: 90°
• β: 101.976 ± 0.001°
• γ: 90°
• Cell volume: 693.45 ± 0.04 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0171
• Residual factor for significantly intense reflections: 0.0143
• Weighted residual factors for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections included in the refinement: 0.0305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No