Information card for entry 4100592

Structure parameters

• Formula: C69 H92 B Fe N3 O2 Si
• Calculated formula: C69 H92 B Fe N3 O2 Si
• SMILES: [Fe]12([O](CC)CC)([N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)[C][Si](C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Crystal and molecular structure of ca170105
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 12.963 ± 0.0006 Å
• b: 22.7555 ± 0.001 Å
• c: 22.4921 ± 0.0011 Å
• α: 90°
• β: 99.957 ± 0.001°
• γ: 90°
• Cell volume: 6534.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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