Information card for entry 7231777

Structure parameters

• Formula: C67 H155 B22 Cl17 N4 O
• Calculated formula: C67 H155 B22 Cl17 N4 O
• Title of publication: Properties of perhalogenated {closo-B₁₀} and {closo-B₁₁} multiply charged anions and a critical comparison with {closo-B₁₂} in the gas and the condensed phase.
• Authors of publication: Warneke, Jonas; Konieczka, Szymon Z.; Hou, Gao-Lei; Aprà, Edoardo; Kerpen, Christoph; Keppner, Fabian; Schäfer, Thomas C; Deckert, Michael; Yang, Zheng; Bylaska, Eric J.; Johnson, Grant E.; Laskin, Julia; Xantheas, Sotiris S.; Wang, Xue-Bin; Finze, Maik
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 5903 - 5915
• a: 12.1542 ± 0.0008 Å
• b: 20.4092 ± 0.0014 Å
• c: 23.6086 ± 0.0016 Å
• α: 65.996 ± 0.001°
• β: 76.12 ± 0.001°
• γ: 77.167 ± 0.001°
• Cell volume: 5142.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No