Information card for entry 1505078

Structure parameters

• Chemical name: closo-1-phospha-7-carbadodecaborane
• Formula: C H11 B10 P
• Calculated formula: C0.99996 H11 B9.99996 P0.99996
• Title of publication: The influence of the molecular dipole on the electronic structure of isomeric icosahedral dicarbadodecaborane and phosphacarbadodecaborane molecular films.
• Authors of publication: Balaz, Snjezana; Caruso, A. N.; Platt, N. P.; Dimov, D. I.; Boag, N. M.; Brand, J. I.; Losovyj, Ya B.; Dowben, P. A.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 25
• Pages of publication: 7009 - 7016
• a: 9.7418 ± 0.0014 Å
• b: 9.7418 ± 0.0014 Å
• c: 9.7418 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 924.5 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No