Information card for entry 1569678

Structure parameters

• Formula: C42.75 H40.5 Br0.5 Mn2 N8.5 O6.25
• Calculated formula: C43 H40.5 Br0.5 Mn2 N8.5 O6.5
• 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: 12.4279 ± 0.0011 Å
• b: 33.146 ± 0.003 Å
• c: 12.9816 ± 0.0013 Å
• α: 90°
• β: 95.071 ± 0.008°
• γ: 90°
• Cell volume: 5326.6 ± 0.9 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: 0.3346
• Residual factor for significantly intense reflections: 0.1303
• Weighted residual factors for significantly intense reflections: 0.3507
• Weighted residual factors for all reflections included in the refinement: 0.3995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No