Information card for entry 7121091

Structure parameters

• Chemical name: CB7_B12Cl12
• Formula: C42 H54 B12 Cl12 N28 Na2 O20
• Calculated formula: C42 H42 B12 Cl12 N28 Na2 O20
• SMILES: [B]1234([B]567([B]89%10([B]%1115(Cl)[B]159([B]9%128([B]8%131([B]3%115([B]148([B]326([B]7%109([B]%12%1313Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.C1N2C(=O)N3C4C2N2CN5C6C7N(CN8C9C%10N(CN%11C%12N(CN%10C(=O)N9CN7C5=O)C(=O)N5CN7C(=O)N9CN%10C(=O)N%13CN%14C(=O)N(CN4C2=O)C2C%14N(CN4C(=O)N(CN%14C(=O)N(CN(C%11=O)C%125)C7C9%14)C%10C%134)C(=O)N2C3)C8=O)C(=O)N16.O.O.O.[Na+].O.O.O.[Na+]
• Title of publication: The chaotropic effect as an orthogonal assembly motif for multi-responsive dodecaborate-cucurbituril supramolecular networks.
• Authors of publication: Wang, Wenjing; Wang, Xiaoqiang; Cao, Jin; Liu, Jun; Qi, Bin; Zhou, Xiaohai; Zhang, Shuai; Gabel, Detlef; Nau, Werner M.; Assaf, Khaleel I.; Zhang, Haibo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 17
• Pages of publication: 2098 - 2101
• a: 18.2093 ± 0.0006 Å
• b: 17.9662 ± 0.0005 Å
• c: 27.607 ± 0.0009 Å
• α: 90°
• β: 90.792 ± 0.002°
• γ: 90°
• Cell volume: 9030.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1509
• Residual factor for significantly intense reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.2674
• Weighted residual factors for all reflections included in the refinement: 0.2795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No