Information card for entry 4513144

Structure parameters

• Formula: C216 H216 B8 Br Cu6 N48 O10
• Calculated formula: C216 H168 B8 Br Cu6 N48
• SMILES: [BH]12n3c4cc(c(cc4[n](c3)[Cu]34(Br)[n]5cn([BH]6n7c8c([n](c7)[Cu]79[n]%10c%11c(n([BH]%12n%13c%14cc(c(cc%14[n]([Cu]%14%15[n]%16c%17c(n([BH](n%18c%19c([n](c%18)[Cu]([n]%18cn2c2c%18cc(c(c2)C)C)([n]2c%18c(n([BH](n%20c%21cc(c(cc%21[n]3c%20)C)C)n3c[n]9c9c3cc(c(c9)C)C)c2)cc(c(c%18)C)C)[n]2cn%12c3c2cc(c(c3)C)C)cc(c(c%19)C)C)n2c[n](c3c2cc(c(c3)C)C)[Cu]2([n]3c9c(n1c3)cc(c(c9)C)C)[n]1c3c(n([BH](n9c%12cc(c(cc%12[n]%15c9)C)C)n9c[n](c%12c9cc(c(c%12)C)C)[Cu]([n]9c%12c(n([BH](n%15c%18cc(c(cc%18[n]4c%15)C)C)n4c[n]2c2c4cc(c(c2)C)C)c9)cc(c(c%12)C)C)([n]2c4c(n([BH](n9c%12cc(c(cc%12[n]%14c9)C)C)n9c[n]7c7c9cc(c(c7)C)C)c2)cc(c(c4)C)C)[n]2cn6c4c2cc(c(c4)C)C)c1)cc(c(c3)C)C)c%16)cc(c(c%17)C)C)c%13)C)C)c%10)cc(c(c%11)C)C)cc(c(c8)C)C)c1cc(c(cc51)C)C)C)C
• Title of publication: Self-Assembly of Metal Boron Imidazolate Cages
• Authors of publication: Zhang, De-Xiang; Zhang, Hai-Xia; Li, Hong-Yan; Wen, Tian; Zhang, Jian
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2433
• a: 18.9015 ± 0.0002 Å
• b: 18.9015 ± 0.0002 Å
• c: 31.6878 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11321 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.1901
• Residual factor for significantly intense reflections: 0.1245
• Weighted residual factors for significantly intense reflections: 0.3381
• Weighted residual factors for all reflections included in the refinement: 0.3768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No