Information card for entry 7006324

Structure parameters

• Formula: C5 H31 B18 N
• Calculated formula: C5 H31 B18 N
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[C]%102([B]2%10%1191[B]1968([BH]734[H]5)[BH]342[BH]256[BH]7%103[BH]382[BH]2%117[BH]73([BH]68([BH]145[H]9)[H]7)[H]2)[NH2+]C(C)(C)C
• Title of publication: Macropolyhedral boron-containing cluster chemistry. Synthesis of the nineteen vertex monocarbaborane [9-(terBuNH2)-(anti)-9-CB18H20] by direct carbon-atom Aufbau.
• Authors of publication: Jelínek, Tomás; Císarová, Ivana; Stíbr, Bohumil; Kennedy, John D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 42
• Pages of publication: 4766 - 4768
• a: 8.2131 ± 0.0005 Å
• b: 10.7095 ± 0.0007 Å
• c: 12.585 ± 0.001 Å
• α: 68.077 ± 0.006°
• β: 72.693 ± 0.006°
• γ: 72.317 ± 0.005°
• Cell volume: 956.93 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No