Information card for entry 4339466

Structure parameters

• Formula: C32 H34 Fe N9 O7
• Calculated formula: C32 H34 Fe N9 O7
• SMILES: [Fe]1234(Oc5c(C(OC)(c6[n]1ccn6C)c1n(cc[n]21)C)cccc5)Oc1c(C(OC)(c2[n]3ccn2C)c2n(cc[n]42)C)cccc1.O=N(=O)[O-]
• Title of publication: Iron(III)-catecholato complexes as structural and functional models of the intradiol-cleaving catechol dioxygenases.
• Authors of publication: Bruijnincx, Pieter C. A.; Lutz, Martin; Spek, Anthony L.; Hagen, Wilfred R.; van Koten, Gerard; Gebbink, Robertus J M Klein
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 8391 - 8402
• a: 13.9987 ± 0.0001 Å
• b: 12.2216 ± 0.0001 Å
• c: 19.6864 ± 0.0002 Å
• α: 90°
• β: 101.913 ± 0.0004°
• γ: 90°
• Cell volume: 3295.54 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No