Information card for entry 1549713

Structure parameters

• Formula: C42 H46 Mn0.5 N6 O14 S2
• Calculated formula: C42 H46 Mn0.5 N6 O14 S2
• Title of publication: Double role of metalloporphyrins in catalytic bioinspired supramolecular metal‒organic frameworks (SMOFs)
• Authors of publication: Fidalgo-Marijuan, Arkaitz; Amayuelas, Eder; Barandika, Gotzone; Larrea, Edurne S.; Bazán, Begoña; Urtiaga, Miren Karmele; Iglesias, Marta; Arriortua, María Isabel
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 5
• a: 9.7187 ± 0.0004 Å
• b: 11.2496 ± 0.0005 Å
• c: 21.8708 ± 0.0007 Å
• α: 88.401 ± 0.003°
• β: 83.848 ± 0.003°
• γ: 64.446 ± 0.004°
• Cell volume: 2144.39 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No