Information card for entry 1569673

Structure parameters

• Formula: C42.55 H39.8 Br0.35 Mn1.85 N6 O8.05
• Calculated formula: C42.55 H39.8 Br0.35 Mn1.85 N6 O8.05
• Title of publication: Studying manganese carbonyl photochemistry in a permanently porous metal-organic framework.
• Authors of publication: Young, Rosemary J.; Huxley, Michael T.; Wu, Lingjun; Hart, Jack; O'Shea, James; Doonan, Christian J.; Champness, Neil R.; Sumby, Christopher J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 35
• Pages of publication: 9409 - 9417
• a: 12.337 ± 0.003 Å
• b: 32.664 ± 0.007 Å
• c: 12.964 ± 0.003 Å
• α: 90°
• β: 93.65 ± 0.03°
• γ: 90°
• Cell volume: 5214 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.137
• Residual factor for significantly intense reflections: 0.1105
• Weighted residual factors for significantly intense reflections: 0.3109
• Weighted residual factors for all reflections included in the refinement: 0.3311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No