Information card for entry 7109903

Structure parameters

• Formula: C27 H21 B Cl5 F10 N
• Calculated formula: C27 H21 B Cl5 F10 N
• SMILES: [BH-](c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[NH2+]1C(CCCC1(C)C)(C)C
• Title of publication: Structural and theoretical studies of intermolecular dihydrogen bonding in [(C6F5)2(C6Cl5)B]-HH-[TMP]
• Authors of publication: Hasna Zaher; Andrew E. Ashley; Mark Irwin; Amber L. Thompson; Matthias J. Gutmann; Tobias Kramer; Dermot O'Hare
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9755
• a: 14.011 ± 0.003 Å
• b: 17.343 ± 0.004 Å
• c: 13.332 ± 0.003 Å
• α: 90°
• β: 115.03 ± 0.015°
• γ: 90°
• Cell volume: 2935.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2584
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: neutron
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No