Information card for entry 7249580

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: 5.3382 ± 0.0003 Å
• b: 12.9726 ± 0.0008 Å
• c: 10.5955 ± 0.0007 Å
• α: 90°
• β: 101.71 ± 0.002°
• γ: 90°
• Cell volume: 718.47 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0302
• Weighted residual factors for all reflections included in the refinement: 0.0311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No