Information card for entry 4118394

Structure parameters

• Formula: C102 H108 B2 Fe2 N O3 P6
• Calculated formula: C102 H108 B2 Fe2 N O3 P6
• SMILES: [Fe]1234([Fe]56([H]1)([P](C[B](c1ccccc1)(C[P]5(c1ccccc1)c1ccccc1)C[P]6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)N4)[P](C[B](c1ccccc1)(C[P]2(c1ccccc1)c1ccccc1)C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Modeling the Signatures of Hydrides in Metalloenzymes: ENDOR Analysis of a Di-iron Fe(μ-NH)(μ-H)Fe Core
• Authors of publication: R. Adam Kinney; Caroline T. Saouma; Jonas C. Peters; Brian M. Hoffman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12637 - 12647
• a: 16.2692 ± 0.0019 Å
• b: 14.4294 ± 0.0016 Å
• c: 36.797 ± 0.004 Å
• α: 90°
• β: 102.173 ± 0.002°
• γ: 90°
• Cell volume: 8444 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1115
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No