Information card for entry 7125124

Structure parameters

• Formula: C30 H81 B20 N5 O P2
• Calculated formula: C30 H81 B20 N5 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: 44.006 ± 0.002 Å
• b: 9.8902 ± 0.0006 Å
• c: 22.5051 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9794.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No