Information card for entry 7125123

Structure parameters

• Formula: C29 H80 B20 Cl2 N4 O P2
• Calculated formula: C29 H80 B20 Cl2 N4 O P2
• Title of publication: Reversible water activation driven by contraction and expansion of a 12-vertex-closo-12-vertex-nido biscarborane cluster.
• Authors of publication: Wong, Yuen Onn; Smith, Mark D.; Peryshkov, Dmitry V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 86
• Pages of publication: 12710 - 12713
• a: 11.8867 ± 0.0004 Å
• b: 12.3732 ± 0.0004 Å
• c: 16.807 ± 0.0006 Å
• α: 92.305 ± 0.001°
• β: 91.809 ± 0.001°
• γ: 98.884 ± 0.001°
• Cell volume: 2438.5 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No