Information card for entry 4313882

Structure parameters

• Common name: [Fe(DPIX)(NO)]
• Formula: C32 H32 Fe N5 O5
• Calculated formula: C32 H32 Fe N5 O5
• SMILES: [Fe]123(n4c5=Cc6[n]3c(=Cc3n2c(c(c3)C)C=c2[n]1c(c(c2)C)C=c4c(c5CCC(=O)OC)C)c(c6CCC(=O)OC)C)N=O
• Title of publication: NO Orientation and Tilting in (Nitrosyl)iron(II) Deuteroporphyrin IX
• Authors of publication: Graeme R. A. Wyllie; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4259 - 4261
• a: 11.3518 ± 0.0014 Å
• b: 11.6492 ± 0.0015 Å
• c: 12.0065 ± 0.0015 Å
• α: 78.915 ± 0.002°
• β: 77.59 ± 0.002°
• γ: 64.663 ± 0.002°
• Cell volume: 1392.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No