Information card for entry 4323690

Structure parameters

• Common name: 96302
• Formula: C43 H51 B Fe N4 O6
• Calculated formula: C43 H51 B Fe N4 O6
• SMILES: [Fe]123([N](CC(N)=[O]3)(Cc3[n]1cccc3)Cc1[n]2cccc1)(OC(=O)C)[OH]C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.OC.OC
• Title of publication: Models for Amide Ligation in Nonheme Iron Enzymes
• Authors of publication: Sanjay K. Mandal; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 5424 - 5425
• a: 17.4278 ± 0.0013 Å
• b: 9.0809 ± 0.0007 Å
• c: 27.361 ± 0.002 Å
• α: 90°
• β: 105.936 ± 0.002°
• γ: 90°
• Cell volume: 4163.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.2439
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections: 0.2084
• Weighted residual factors for significantly intense reflections: 0.1243
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No