Information card for entry 4319888

Structure parameters

• Formula: C9 H18 B10
• Calculated formula: C9 H18 B10
• SMILES: [C]1234([BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[CH]5%1121)C1C=CC=CC=C1
• Title of publication: Polyhedral-Based Nonlinear Optical Materials. 3.1 Synthetic Studies of Cyclopentadiene- and Cycloheptatriene-Substituted Polyhedral Compounds: Synthesis of 1,12-[(C7H7)C2B10H10(C5H3Me2)] and Related Species
• Authors of publication: Jesse Taylor; John Caruso; Amy Newlon; Ulrich Englich; Karin Ruhlandt-Senge; James T. Spencer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3381 - 3388
• a: 6.6807 ± 0.0003 Å
• b: 10.2939 ± 0.0003 Å
• c: 10.3962 ± 0.0004 Å
• α: 89.342 ± 0.002°
• β: 74.61 ± 0.002°
• γ: 83.373 ± 0.002°
• Cell volume: 684.57 ± 0.05 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No