Information card for entry 4115771

Structure parameters

• Formula: C72 H82 Cl13 Co N6 O14
• Calculated formula: C72 H82 Cl13 Co N6 O14
• SMILES: [Co]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)cc2)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)cc3)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)cc6)[C@@H]1C(C)(C)[C@@H]1C(=O)OC)([NH2][C@@H](C(=O)OC)Cc1ccc(O)cc1)[NH2][C@@H](C(=O)OC)Cc1ccc(O)cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-]
• Title of publication: Three-Point versus Two-Point Attachment of (R)- and (S)-Amino Acid Methyl Esters to a Cobalt(III) Chiroporphyrin: Implications for the Analysis of Amino Acid Enantiomers by 1H NMR Spectroscopy
• Authors of publication: Magalie Claeys-Bruno; Dawn Toronto; Jacques Pécaut; Michel Bardet; Jean-Claude Marchon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 11067 - 11068
• a: 11.7375 ± 0.0006 Å
• b: 22.5981 ± 0.0013 Å
• c: 31.3184 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8307.1 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.18
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No