Information card for entry 4116008

Structure parameters

• Common name: [FE(II)(TPPBr4)(NO)]
• Chemical name: Nitrosyl-iron(II)-2,3,12,13-tetrabromo-5,10,15,20-tetraphenylporphyrin
• Formula: C44 H24 Br4 Fe N5 O
• Calculated formula: C44 H24 Br4 Fe N5 O
• 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: 17.623 ± 0.004 Å
• b: 10.522 ± 0.002 Å
• c: 19.457 ± 0.004 Å
• α: 90°
• β: 90.78 ± 0.03°
• γ: 90°
• Cell volume: 3607.6 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1474
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2538
• Weighted residual factors for all reflections included in the refinement: 0.3373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No