Information card for entry 4319847

Structure parameters

• Common name: 40206
• Formula: C51 H48 B Fe N4 O2
• Calculated formula: C51 H48 B Fe N4 O2
• SMILES: [Fe]1234(Oc5c(O1)cccc5)[N](Cc1[n]2c(ccc1)C)(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Models for Extradiol Cleaving Catechol Dioxygenases: Syntheses, Structures, and Reactivities of Iron(II)-Monoanionic Catecholate Complexes
• Authors of publication: Du-Hwan Jo; Yu-Min Chiou; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3181 - 3190
• a: 9.696 ± 0.004 Å
• b: 14.704 ± 0.007 Å
• c: 15.315 ± 0.013 Å
• α: 89.65 ± 0.07°
• β: 85.33 ± 0.07°
• γ: 81.43 ± 0.04°
• Cell volume: 2152 ± 2 ų
• Cell temperature: 570 ± 2 K
• Ambient diffraction temperature: 570 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.0956
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No