Information card for entry 4339747

Structure parameters

• Formula: C37 H31 Cl N4 Ni O6
• Calculated formula: C37 H31 Cl N4 Ni O6
• SMILES: [Ni]1234([O]=C(O1)c1ccccc1)[n]1ccccc1C[N]2(Cc1[n]3c(ccc1)c1ccccc1)Cc1[n]4c(ccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Acireductone dioxygenase- (ARD-) type reactivity of a nickel(II) complex having monoanionic coordination of a model substrate: product identification and comparisons to unreactive analogues.
• Authors of publication: Szajna-Fuller, Ewa; Rudzka, Katarzyna; Arif, Atta M.; Berreau, Lisa M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 5499 - 5507
• a: 10.8226 ± 0.0002 Å
• b: 19.937 ± 0.0005 Å
• c: 15.7971 ± 0.0004 Å
• α: 90°
• β: 103.159 ± 0.0014°
• γ: 90°
• Cell volume: 3319.04 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No