Information card for entry 7051106

Structure parameters

• Formula: C77 H83 Cl16 Co N6 O8
• Calculated formula: C77 H83 Cl16 Co N6 O8
• SMILES: [Co]123([N]4C5=C(C6N3C(C(=C3[N]2=C(C(=C2N1C(=C(C=4C=C5)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)C=C2)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)C=C3)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)=CC=6)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)([NH2][C@H](C)c1cccc2ccccc12)[NH2][C@H](C)c1cccc2ccccc12.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-]
• Title of publication: Evaluation of cobalt(III) tetramethylchiroporphyrin as an analytical reagent for the determination of enantiomer composition of primary amines and aziridines by 1H NMR spectroscopy
• Authors of publication: Jean-Pierre Simonato; Sabrina Chappellet; Jacques Pécaut; Paul Baret; Jean-Claude Marchon
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 714 - 720
• a: 11.6439 ± 0.0001 Å
• b: 12.7731 ± 0.0002 Å
• c: 15.5221 ± 0.0003 Å
• α: 81.983 ± 0.001°
• β: 71.16°
• γ: 86.863 ± 0.001°
• Cell volume: 2163.43 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections: 0.1702
• Weighted residual factors for significantly intense reflections: 0.1576
• Goodness-of-fit parameter for all reflections: 0.995
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No