Information card for entry 7014180

Structure parameters

• Formula: C12 H30 Cl2 Co N7 O12
• Calculated formula: C12 H26 Cl2 Co N7 O12
• SMILES: [Co]1234([NH2]CC[NH]1CC[NH]2CC[NH2]4)[n]1c(c[nH]c1)C[C@H]([NH2]3)C(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Cleavage of the peptide bond of beta-alanyl-L-histidine (carnosine) induced by a Co(III)-amine complexes: reaction, structure and mechanism.
• Authors of publication: Saha, Manas K.; Mukhopadhyay, Uday; Bernal, Ivan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 9
• Pages of publication: 1466 - 1473
• a: 10.884 ± 0.004 Å
• b: 11.473 ± 0.006 Å
• c: 18.104 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2260.7 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No