Information card for entry 4319391

Structure parameters

• Chemical name: [Ph~3~P=N=PPh~3~]^+^ {[closo-B~12~(CH~3~)~12~]^.^}^-^
• Formula: C48 H66 B12 N P2
• Calculated formula: C48 H66 B12 N P2
• SMILES: [B]1234([B]567([B]891([B]1%102(C)[B]2%113([B]346([B]46%11([B]%11%12%13([B]58([B]91%11([B]%1024%12C)C)([B]736%13C)C)C)C)C)C)C)C)C.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Dodecamethyl-closo-dodecaborate(2-)
• Authors of publication: Peymann, Toralf; Knobler, Carolyn B.; Khan, Saeed I.; Hawthorne, M. Frederick
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 1291 - 1294
• a: 34.66 ± 0.029 Å
• b: 9.342 ± 0.008 Å
• c: 18.693 ± 0.015 Å
• α: 90°
• β: 122.22 ± 0.02°
• γ: 90°
• Cell volume: 5121 ± 7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1461
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections: 0.2096
• Weighted residual factors for significantly intense reflections: 0.1668
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.183
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No