Information card for entry 4101148

Structure parameters

• Formula: C54 H66 B3 N3 O9
• Calculated formula: C54 H66 B3 N3 O9
• SMILES: O1[B-](Oc2ccccc12)(OC)c1c(C[NH+]2CCCC2)cccc1
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• a: 9.5572 ± 0.0002 Å
• b: 51.067 ± 0.002 Å
• c: 10.1724 ± 0.0002 Å
• α: 90°
• β: 100.822 ± 0.001°
• γ: 90°
• Cell volume: 4876.4 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No