Information card for entry 7210166

Structure parameters

• Formula: C8 H36 B14 N6 O26
• Calculated formula: C8 H36 B14 N6 O26
• SMILES: [B@@]123OB(O)O[B@@]4(OB(OB(O4)OB4OB(O[B@@]5(OB(O)O[B@]6(OB(O)OB(O6)OB(OB(O1)O)O3)O5)O4)O)O)O2.C(C[NH3+])NCC[NH3+].C(CNCC[NH3+])[NH3+]
• Title of publication: From discrete borate cluster to three-dimensional open framework
• Authors of publication: Wu, Lian-Zhi; Cheng, Lin; Shen, Jin-Ni; Yang, Guo-Yu
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 4483
• a: 9.4493 ± 0.0007 Å
• b: 8.7865 ± 0.0005 Å
• c: 21.4735 ± 0.0013 Å
• α: 90°
• β: 113.836 ± 0.005°
• γ: 90°
• Cell volume: 1630.8 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1052
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2532
• Weighted residual factors for all reflections included in the refinement: 0.2735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No