Information card for entry 7228185

Structure parameters

• Formula: C13 H8 Mn N3 O4 S
• Calculated formula: C13 H8 Mn N3 O4 S
• Title of publication: Crystalline Bilayers Unzipped and Rezipped: Solid-State Reaction Cycle of a Metal-Organic Framework with Triple Rearrangement of Intralayer Bonds
• Authors of publication: Matoga, Dariusz; Roztocki, Kornel; Wilke, Manuel; Emmerling, Franziska; Oszajca, Marcin; Fitta, Magdalena; Bałanda, Maria
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 12.4443 ± 0.0006 Å
• b: 13.9144 ± 0.0007 Å
• c: 8.8461 ± 0.0003 Å
• α: 90°
• β: 97.272 ± 0.003°
• γ: 90°
• Cell volume: 1519.43 ± 0.12 ų
• Cell temperature: 453 K
• Ambient diffraction temperature: 453 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.0741
• Goodness-of-fit parameter for all reflections: 4.36
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No