Information card for entry 1507065

Structure parameters

• Formula: C72.1 H84.4 N6 O6.1
• Calculated formula: C72.1 H78 N6 O6.1
• SMILES: c1(c2cc(cc1CN[C@@H](c1ccccc1)[C@H](c1ccccc1)NCc1c(c(cc(c1)C)CN[C@@H](c1ccccc1)[C@H](c1ccccc1)NCc1c(c(cc(c1)C)CN[C@@H](c1ccccc1)[C@H](c1ccccc1)NC2)O)O)C)O.CO.CO.CO
• Title of publication: Direct observation of enantioselective synergism at trimetallic centers.
• Authors of publication: Gao, Jian; Zingaro, Ralph A.; Reibenspies, Joseph H.; Martell, Arthur E.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2453 - 2455
• a: 8.6888 ± 0.0012 Å
• b: 16.996 ± 0.002 Å
• c: 43.583 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6436.1 ± 1.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1372
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No