Information card for entry 4115860

Structure parameters

• Common name: 99339
• Formula: C24 H32 F6 Fe N4 O6 S2
• Calculated formula: C24 H32 F6 Fe N4 O6 S2
• Title of publication: A Synthetic Model for the Putative FeIV2O2 Diamond Core of Methane Monooxygenase Intermediate Q
• Authors of publication: Miquel Costas; Jan-Uwe Rohde; Audria Stubna; Raymond Y. N. Ho; Luca Quaroni; Eckard Münck; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 12931 - 12932
• a: 8.8396 ± 0.0006 Å
• b: 20.387 ± 0.002 Å
• c: 16.916 ± 0.001 Å
• α: 90°
• β: 93.02 ± 0.001°
• γ: 90°
• Cell volume: 3044.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.0988
• Goodness-of-fit parameter for all reflections: 0.997
• Goodness-of-fit parameter for significantly intense reflections: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No