Information card for entry 7012314

Structure parameters

• Chemical name: 1-(5'-bromo-2'-pyridyl)-ortho-carborane
• Formula: C7 H14 B10 Br N
• Calculated formula: C7 H14 B10 Br N
• SMILES: Brc1ccc(nc1)[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121
• 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: 7.1473 ± 0.0014 Å
• b: 18.867 ± 0.004 Å
• c: 10.082 ± 0.002 Å
• α: 90°
• β: 91.38 ± 0.03°
• γ: 90°
• Cell volume: 1359.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No