Information card for entry 7005955

Structure parameters

• Formula: C9 H27 Cl3 Co N5 O14
• Calculated formula: C9 H27 Cl3 Co N5 O14
• SMILES: [Co]1234([O]=C(C[NH2]1)C)[N](CC[NH2]2)(CC[NH2]3)CC[NH2]4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: First aminoacetone chelate: [Co(tren){NH2CH2C(O)CH3}]3±a substrate binding and activation model for zinc(II)-dependent 5-aminolaevulinic acid dehydratase.
• Authors of publication: Gumm, Andreas; Hammershøi, Anders; Kofod-Hansen, Mikael; Mønsted, Ole; Osholm Sørensen, Henning
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 30
• Pages of publication: 3227 - 3231
• a: 9.186 ± 0.003 Å
• b: 19.876 ± 0.005 Å
• c: 11.545 ± 0.003 Å
• α: 90°
• β: 92.72 ± 0.03°
• γ: 90°
• Cell volume: 2105.5 ± 1 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.553
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No