Information card for entry 7115356

Structure parameters

• Formula: C27 H28 B Cu N6
• Calculated formula: C27 H28 B Cu N6
• Title of publication: Redox-active Cu(I) boron imidazolate framework for mechanochromic and catalytic applications
• Authors of publication: Tian Wen; De-Xiang Zhang; Hai-Xia Zhang; Hua-Bin Zhang; Jian Zhang; Dong-Sheng Li
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8754
• a: 20.7069 ± 0.0006 Å
• b: 9.4597 ± 0.0003 Å
• c: 28.7537 ± 0.0009 Å
• α: 90°
• β: 104.04 ± 0.003°
• γ: 90°
• Cell volume: 5464 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No