Information card for entry 4114902

Structure parameters

• Formula: C2 H16 B9 N
• Calculated formula: C2 H16 B9 N
• SMILES: [N](#CC)[BH]12[BH]345[BH]678[BH]9%103[BH]38([BH]87([BH]146[H]8)[H]3)[BH2]19[BH]25%10[H]1
• Title of publication: Structural Chemistry of arachno-Nonaboranes
• Authors of publication: Jonathan Bould; Robert Greatrex; John D. Kennedy; Daniel L. Ormsby; Michael G. S. Londesborough; Karen L. F. Callaghan; Mark Thornton-Pett; Trevor R. Spalding; Simon J. Teat; William Clegg; Hong Fang; Nigam P. Rath; Lawrence Barton
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 7429 - 7439
• a: 5.6183 ± 0.0011 Å
• b: 9.0867 ± 0.0018 Å
• c: 9.844 ± 0.002 Å
• α: 90°
• β: 90.41 ± 0.03°
• γ: 90°
• Cell volume: 502.54 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No