Information card for entry 4100897

Structure parameters

• Formula: C84 H72 B12 Br12 O12
• Calculated formula: C84 H72 B12 Br12 O12
• SMILES: [B]1234([B]567([B]891(OCc1ccc(Br)cc1)[B]1%102([B]2%113([B]347([B]475([B]5%12%13([B]684([B]915([B]%102%12([B]%1137%13OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1)OCc1ccc(Br)cc1
• 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: 13.2527 ± 0.0008 Å
• b: 14.2625 ± 0.0009 Å
• c: 14.6453 ± 0.0009 Å
• α: 113.903 ± 0.001°
• β: 101.217 ± 0.001°
• γ: 106.374 ± 0.001°
• Cell volume: 2272.7 ± 0.2 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