Information card for entry 7249590

Structure parameters

• Formula: C4 H10 N O4 Re
• Calculated formula: C4 H10 N 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
• a: 5.4974 ± 0.0003 Å
• b: 8.7838 ± 0.0006 Å
• c: 15.4679 ± 0.001 Å
• α: 90°
• β: 96.576 ± 0.003°
• γ: 90°
• Cell volume: 742 ± 0.08 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: 0.0218
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No