Information card for entry 4100898

Structure parameters

• Formula: C84 H72 B12 Br12 O12
• Calculated formula: C84 H72 B12 Br12 O12
• SMILES: [B]1234([B]567([B]891([B]1%102(OCc2cc(Br)ccc2)[B]2%118([B]8%12%13([B]%1412([B]128([B]35([B]6%121([B]79%11%13OCc1cc(Br)ccc1)OCc1cc(Br)ccc1)([B]4%10%142OCc1cc(Br)ccc1)OCc1cc(Br)ccc1)OCc1cc(Br)ccc1)OCc1cc(Br)ccc1)OCc1cc(Br)ccc1)OCc1cc(Br)ccc1)OCc1cc(Br)ccc1)OCc1cc(Br)ccc1)OCc1cc(Br)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: 13.8938 ± 0.001 Å
• b: 14.1981 ± 0.001 Å
• c: 14.5566 ± 0.0011 Å
• α: 104.635 ± 0.001°
• β: 112.703 ± 0.001°
• γ: 109.693 ± 0.001°
• Cell volume: 2238.9 ± 0.3 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