Information card for entry 7040104

Structure parameters

• Formula: C14 H32 B14 Cd N4 O26
• Calculated formula: C14 H32 B14 Cd N4 O26
• SMILES: B12OB(O)O[B]34OB(O)O[B]5([O]6[Cd]7([O]13)([n]1ccccc1)([n]1ccccc1)[O]1[B]3(OB(O)O[B]8([O]7B(OB(O)O8)O2)O3)OB(OB1OB6OB(O)O5)O)O4.CC[NH3+].CC[NH3+]
• 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: 8.791 ± 0.005 Å
• b: 11.992 ± 0.007 Å
• c: 17.538 ± 0.009 Å
• α: 90°
• β: 96.971 ± 0.011°
• γ: 90°
• Cell volume: 1835.2 ± 1.8 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: 0.0428
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No