Information card for entry 4303041

Structure parameters

• Formula: C105 H102 B2 Fe2 N11 O3 P
• Calculated formula: C105 H102 B2 Fe2 N11 O3 P
• Title of publication: Characterization of Two Distinct Adducts in the Reaction of a Nonheme Diiron(II) Complex with O2
• Authors of publication: Jonathan R. Frisch; Van V. Vu; Marlène Martinho; Eckard Münck; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8325 - 8336
• a: 18.937 ± 0.004 Å
• b: 23.855 ± 0.005 Å
• c: 21.817 ± 0.005 Å
• α: 90°
• β: 114.903 ± 0.004°
• γ: 90°
• Cell volume: 8939 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.109
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No