Information card for entry 4116006

Structure parameters

• Common name: [Fe(oxoOEC)(NO)]
• Chemical name: NITROSYL-IRON(II)-3,3,7,8,12,13,17,18-OCTAETHYL-3(H)-PORPHIN-2-ONATO(2-)
• Formula: C37 H45 Cl3 Fe N5 O2
• Calculated formula: C37 H45 Cl3 Fe N5 O2
• SMILES: [Fe]123([N]4=C5C=c6n3c(=Cc3[n]2c(c(c3CC)CC)=Cc2n1c(c(c2CC)CC)C=C4C(C5=O)(CC)CC)c(c6CC)CC)N=O.C(Cl)(Cl)Cl
• Title of publication: Intrinsic Structural Distortions in Five-Coordinate (Nitrosyl)iron(II) Porphyrinate Derivatives
• Authors of publication: W. Robert Scheidt; Hugues F. Duval; Teresa J. Neal; Mary K. Ellison
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 4651 - 4659
• a: 8.8435 ± 0.0006 Å
• b: 14.1716 ± 0.0013 Å
• c: 15.6651 ± 0.0018 Å
• α: 69.946 ± 0.012°
• β: 83.063 ± 0.007°
• γ: 86.647 ± 0.011°
• Cell volume: 1830.4 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2082
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No