Information card for entry 4114900

Structure parameters

• Formula: C5 H18 B9 N
• Calculated formula: C5 H18 B9 N
• SMILES: [BH]1234[BH]567[BH]891[BH]1%107[BH]76([BH]35([BH]2([BH]249[BH2]8%10[H]2)[n]2ccccc2)[H]7)[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: 5.7787 ± 0.0004 Å
• b: 10.1992 ± 0.0007 Å
• c: 10.4677 ± 0.0008 Å
• α: 87.154 ± 0.002°
• β: 76.907 ± 0.002°
• γ: 84.296 ± 0.002°
• Cell volume: 597.7 ± 0.07 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No