Information card for entry 1569679

Structure parameters

• Formula: C42 H35.75 Br0.5 Mn2 N7.5 O7.5
• Calculated formula: C42 H37.25 Br0.375 Mn2 N7.5 O7.5
• 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: 12.4134 ± 0.0013 Å
• b: 33.362 ± 0.004 Å
• c: 12.9953 ± 0.0013 Å
• α: 90°
• β: 95.565 ± 0.009°
• γ: 90°
• Cell volume: 5356.5 ± 1 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: 0.2576
• Residual factor for significantly intense reflections: 0.1209
• Weighted residual factors for significantly intense reflections: 0.3187
• Weighted residual factors for all reflections included in the refinement: 0.353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No