Information card for entry 4100896

Structure parameters

• Formula: C84 H72 B12 Cl12 O12
• Calculated formula: C84 H72 B12 Cl12 O12
• SMILES: [B]1234([B]567([B]891([B]1%102([B]2%113([B]345(OCc4ccc(Cl)cc4)[B]45%11([B]%11%12%13([B]124([B]9%10%13([B]78%12([B]635%11OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1)OCc1ccc(cc1)Cl)OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1)OCc1ccc(cc1)Cl)OCc1ccc(Cl)cc1)OCc1ccc(cc1)Cl
• Title of publication: Dodecaalkoxy dodecaboranes: Synthesis of Stable Derivatives of hypercloso-B12H12
• Authors of publication: Farha, Omar K.; Julius, Richard L.; Lee, Mark W.; Huertas, Ramon E.; Knobler, Carolyn B.; Hawthorne, M. Frederick
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 13.0473 ± 0.0014 Å
• b: 14.0975 ± 0.0015 Å
• c: 14.3672 ± 0.0016 Å
• α: 113.052 ± 0.002°
• β: 101.158 ± 0.002°
• γ: 106.955 ± 0.002°
• Cell volume: 2179.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No