Information card for entry 4116870

Structure parameters

• Formula: C31 H25 B Cl13 N8 Zr6
• Calculated formula: C31 H25 B Cl13 N8 Zr6
• Title of publication: Probing the Coordination Chemistry of [Zr6BCl12]+: A Cluster Especially Amenable to NMR Study
• Authors of publication: Xiaobing Xie; Joseph H. Reibenspies; Timothy Hughbanks
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 11391 - 11400
• a: 13.4268 ± 0.0002 Å
• b: 25.8258 ± 0.0001 Å
• c: 14.5918 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5059.82 ± 0.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections: 0.1228
• Weighted residual factors for significantly intense reflections: 0.1038
• Goodness-of-fit parameter for all reflections: 1.206
• Goodness-of-fit parameter for significantly intense reflections: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No