Information card for entry 4322217

Structure parameters

• Formula: C100 H144 N4 Ni O8
• Calculated formula: C100 H144 N4 Ni O8
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Ni](n23)([n]45)n67)[C@@H]1C(C)(C)[C@@H]1C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)[C@@H]1C(C)(C)[C@@H]1C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)[C@@H]1C(C)([C@@H]1C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C)[C@@H]1C(C)(C)[C@@H]1C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.CCCCCCCC.CCCCCCCC
• Title of publication: Asymmetric Epoxidation of 1,2-Dihydronaphthalene Catalyzed by Manganese Chiroporphyrins: Stereoinduction Directed by Steric Exclusion
• Authors of publication: Céline Pérollier; Jacques Pécaut; René Ramasseul; Jean-Claude Marchon
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3758 - 3759
• a: 11.994 ± 0.0002 Å
• b: 35.0895 ± 0.0008 Å
• c: 22.2423 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9361 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 386 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for all reflections: 0.2045
• Weighted residual factors for significantly intense reflections: 0.184
• Goodness-of-fit parameter for all reflections: 1.13
• Goodness-of-fit parameter for significantly intense reflections: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No