Information card for entry 4109110

Structure parameters

• Common name: [Fe(TPFP)(NO)(1-MeIm)]
• Formula: C48 H30 F4 Fe N7 O
• Calculated formula: C48 H30 F4 Fe N7 O
• SMILES: [Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(F)cc1)cc2)c1ccc(F)cc1)cc3)c1ccc(F)cc1)cc6)c1ccc(F)cc1)(N=O)[n]1cn(cc1)C
• Title of publication: Interplay of Structure and Vibrational Dynamics in Six-Coordinate Heme Nitrosyls
• Authors of publication: Nathan J. Silvernail; Alexander Barabanschikov; Jeffrey W. Pavlik; Bruce C. Noll; Jiyong Zhao; E. Ercan Alp; Wolfgang Sturhahn; J. Timothy Sage; W. Robert Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2200 - 2201
• a: 14.1135 ± 0.0004 Å
• b: 18.7149 ± 0.0006 Å
• c: 14.8501 ± 0.0004 Å
• α: 90°
• β: 97.8247 ± 0.001°
• γ: 90°
• Cell volume: 3885.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No