Information card for entry 7127632

Structure parameters

• Formula: C87 H59 Br7 Cd3 N6 O16
• Calculated formula: C87 H59 Br7 Cd3 N6 O16
• Title of publication: Tuning the configuration of the flexible metal-alkene-framework affords pure cycloisomers in solid state photodimerization.
• Authors of publication: Wang, Yong; Wang, Meng-Fan; Young, David James; Zhu, Hua; Hu, Fei-Long; Mi, Yan; Qin, Zhen; Chen, Shu Li; Lang, Jian-Ping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1129 - 1132
• a: 11.2823 ± 0.0007 Å
• b: 19.727 ± 0.0013 Å
• c: 21.7507 ± 0.0015 Å
• α: 67.553 ± 0.001°
• β: 90.202 ± 0.001°
• γ: 73.38°
• Cell volume: 4252.4 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No