Information card for entry 7040105

Structure parameters

• Formula: C16 H36 B14 Cd N4 O26
• Calculated formula: C16 H36 B14 Cd N4 O26
• SMILES: B1(O)OB2[O]3[B]4(OB(O)O[B]5(OB(OB6OB7OB(O)O[B]89[O]7[Cd]3([n]3ccccc3)([O]56)([n]3ccccc3)[O]3[B](OB(O)OB3O2)(OB(O)O8)O9)O)O4)O1.C(C[NH3+])C.C(C[NH3+])C
• Title of publication: A series of inorganic-organic hybrid cadmium borates with novel Cd-centred [Cd@B14O20(OH)6](2-) clusters.
• Authors of publication: Wei, Qi; Zhang, Ya-Jun; Song, Ying; Yang, Guo-Yu; Zou, Xiaodong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13937 - 13943
• a: 8.769 ± 0.004 Å
• b: 12.024 ± 0.005 Å
• c: 17.859 ± 0.007 Å
• α: 90°
• β: 96.807 ± 0.007°
• γ: 90°
• Cell volume: 1869.8 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0933
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No