Information card for entry 4339465

Structure parameters

• Formula: C16 H18 N4 O2
• Calculated formula: C16 H18 N4 O2
• SMILES: O(C(c1c(O)cccc1)(c1n(ccn1)C)c1n(ccn1)C)C
• 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: 8.638 ± 0.0004 Å
• b: 8.8289 ± 0.0005 Å
• c: 10.9157 ± 0.0008 Å
• α: 80.941 ± 0.002°
• β: 72.88 ± 0.003°
• γ: 67.299 ± 0.003°
• Cell volume: 733.05 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No