Information card for entry 2105840

Structure parameters

• Formula: C15 H14 Mn N2 O6
• Calculated formula: C15 H14 Mn N2 O6
• Title of publication: Anisotropic thermal expansion in a metal‒organic framework
• Authors of publication: Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 595 - 601
• a: 14.9773 ± 0.0006 Å
• b: 12.5017 ± 0.0005 Å
• c: 16.5629 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3101.3 ± 0.2 ų
• Cell temperature: 320 ± 2 K
• Ambient diffraction temperature: 320.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes