Information card for entry 7012313

Structure parameters

• Chemical name: 1-(2-picolyl)-orthocarborane
• Formula: C8 H17 B10 N
• Calculated formula: C8 H17 B10 N
• SMILES: n1c(C[C]2345[CH]678[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)cccc1
• Title of publication: Intra- and inter-molecular carboranyl C‒H⋯N hydrogen bonds in pyridyl-containing ortho-carboranesElectronic supplementary information (ESI) available: rotatable 3-D molecular structure diagrams of experimental structures of 1‒4 and of MP2/6-31G* optimised geometries 1a‒7b in CHIME format. Computed GIAO NMR data for 1b‒4c. See http://www.rsc.org/suppdata/dt/b2/b209931d/
• Authors of publication: Alekseyeva, Elena S.; Batsanov, Andrei S.; Boyd, Lynn A.; Fox, Mark A.; Hibbert, Thomas G.; Howard, Judith A. K.; Hugh MacBride, J. A.; Mackinnon, Angus; Wade, Kenneth
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 3
• Pages of publication: 475
• a: 8.887 ± 0.001 Å
• b: 7.17 ± 0.002 Å
• c: 21.945 ± 0.003 Å
• α: 90°
• β: 90.22 ± 0.01°
• γ: 90°
• Cell volume: 1398.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No