Information card for entry 4349028

Structure parameters

• Formula: C7 H19 Al B12 Cl11 N
• Calculated formula: C7 H19 Al B12 Cl11 N
• SMILES: [Cl]1[Al]([Cl][B]2345[B]6781[B]192(Cl)[B]2%106(Cl)[B]6%117(Cl)[B]738(Cl)[B]38%11(Cl)[B]%11%106(Cl)[B]692(Cl)[B]241(Cl)[B]573(Cl)[B]8%1162[N](C)(C)C)(CC)CC
• Title of publication: Chlorination of 1-Carba-closo-dodecaborate and 1-Ammonio-closo-dodecaborate Anions.
• Authors of publication: Saleh, Mahmoud; Powell, Douglas R.; Wehmschulte, Rudolf J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 10617 - 10627
• a: 19.552 ± 0.002 Å
• b: 9.8336 ± 0.0013 Å
• c: 27.237 ± 0.004 Å
• α: 90°
• β: 91.846 ± 0.002°
• γ: 90°
• Cell volume: 5234 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0947
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No