Information card for entry 4100895

Structure parameters

• Formula: C84 H72 B12 F12 O12
• Calculated formula: C84 H72 B12 F12 O12
• SMILES: [B]1234([B]567([B]891([B]1%102(OCc2cc(ccc2)F)[B]2%11%12([B]%13%14%15([B]%16%172([B]35(OCc2cc(F)ccc2)([B]6%13%16([B]78%14([B]9%10%12%15OCc2cc(F)ccc2)OCc2cc(F)ccc2)OCc2cc(F)ccc2)[B]41%11%17OCc1cccc(F)c1)OCc1cc(F)ccc1)OCc1cc(F)ccc1)OCc1cc(F)ccc1)OCc1cc(F)ccc1)OCc1cccc(F)c1)OCc1cc(F)ccc1
• 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: 12.965 ± 0.003 Å
• b: 13.363 ± 0.003 Å
• c: 14.245 ± 0.004 Å
• α: 111.352 ± 0.004°
• β: 104.803 ± 0.004°
• γ: 106.682 ± 0.004°
• Cell volume: 2014.7 ± 0.9 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