Information card for entry 4300007

Structure parameters

• Common name: closo-1,7-P2B10Cl10.toluene
• Chemical name: 2,3,4,5,6,8,9,10,11,12-Decachloro-1,7-diphospha-closo-dodecaborane(10)-toluene
• Formula: C7 H8 B10 Cl10 P2
• Calculated formula: C7 H8 B10 Cl10 P2
• SMILES: Cl[B]1234P567[B]891(Cl)[B]1%105(Cl)[B]5%116(Cl)[B]627(Cl)[B]27%11(Cl)[B]%11%105(Cl)[B]591(Cl)P138[B]462(Cl)[B]7%1151Cl.c1(ccccc1)C
• Title of publication: Synthesis of Halogenated Polyhedral Phosphaboranes. Crystal Structure of closo-1,7-P2B10Cl10
• Authors of publication: Willi Keller; Gisela Sawitzki; Wolfgang Haubold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1282 - 1287
• a: 9.239 ± 0.002 Å
• b: 16.786 ± 0.003 Å
• c: 15.739 ± 0.003 Å
• α: 90°
• β: 93.25 ± 0.03°
• γ: 90°
• Cell volume: 2437 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections: 0.1812
• Weighted residual factors for significantly intense reflections: 0.1441
• Goodness-of-fit parameter for all reflections: 1.088
• Goodness-of-fit parameter for significantly intense reflections: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No