Information card for entry 7249583

Structure parameters

• Formula: C4 H12 N2 O8 Re2
• Calculated formula: C4 H12 N2 O8 Re2
• 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: 6.2945 ± 0.0004 Å
• b: 7.3292 ± 0.0004 Å
• c: 7.3349 ± 0.0004 Å
• α: 115.398 ± 0.002°
• β: 107.627 ± 0.002°
• γ: 90.178 ± 0.002°
• Cell volume: 287.83 ± 0.03 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: 0.0249
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No