Information card for entry 4062221

Structure parameters

• Formula: C45 H67 Cl N3 O Sc
• Calculated formula: C45 H67 Cl N3 O Sc
• SMILES: [Sc]1(Cl)(Nc2c(cccc2C(C)C)C(C)C)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1
• Title of publication: Carbon-Oxygen Bond Cleavage Promoted by a Scandium Borohydride Complex
• Authors of publication: Basuli, Falguni; Tomaszewski, John; Huffman, John C.; Mindiola, Daniel J.
• Journal of publication: Organometallics
• Year of publication: 2003
• Journal volume: 22
• Journal issue: 23
• Pages of publication: 4705 - 4714
• a: 12.1239 ± 0.0005 Å
• b: 17.0782 ± 0.0007 Å
• c: 20.3922 ± 0.0008 Å
• α: 90°
• β: 93.475 ± 0.001°
• γ: 90°
• Cell volume: 4214.5 ± 0.3 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 6
• 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