Information card for entry 7249585

Structure parameters

• Formula: C4 H7 N2 O4 Re
• Calculated formula: C4 H7 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: 7.0126 ± 0.0009 Å
• b: 8.0573 ± 0.001 Å
• c: 14.2499 ± 0.0017 Å
• α: 99.816 ± 0.005°
• β: 91.37 ± 0.005°
• γ: 93.454 ± 0.005°
• Cell volume: 791.45 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No