Information card for entry 4323691

Structure parameters

• Formula: C49 H55 B Fe N4 O4
• Calculated formula: C49 H55 B Fe N4 O4
• SMILES: [Fe]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1)(OC(=O)C(C)(C)C)[OH]C.CO.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.4635 ± 0.0002 Å
• b: 23.8909 ± 0.0004 Å
• c: 39.7436 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8985.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1327
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections: 0.1569
• Weighted residual factors for significantly intense reflections: 0.1278
• Goodness-of-fit parameter for all reflections: 0.991
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No