Information card for entry 7227331

Structure parameters

• Formula: C80 H166 Br6 Cu2 N8 O12
• Calculated formula: C80 H166 Br6 Cu2 N8 O12
• SMILES: c1c(ccc2c3ccc(c[n]3[Cu]34([n]12)([OH][Cu]14([n]2c(c4ccc(c[n]14)C[N+](C)(C)CCCCCCCCCCCC)ccc(c2)C[N+](C)(C)CCCCCCCCCCCC)([OH]3)[OH2])[OH2])C[N+](C)(C)CCCCCCCCCCCC)C[N+](C)(C)CCCCCCCCCCCC.O.O.O.O.[Br-].[Br-].[Br-].O.O.O.O.[Br-].[Br-].[Br-]
• Title of publication: Reversible water uptake by a porous molecular crystal from metal complex of gemini surfactant
• Authors of publication: Yao, Junyao; Chen, Qibin; Sheng, Yujie; Kai, Aiting; Liu, Honglai
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 802
• a: 30.2435 ± 0.0005 Å
• b: 9.4252 ± 0.0002 Å
• c: 18.2742 ± 0.0003 Å
• α: 90°
• β: 107.545 ± 0.001°
• γ: 90°
• Cell volume: 4966.76 ± 0.16 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No