Information card for entry 4322301

Structure parameters

• Formula: C52 H50 Fe N6
• Calculated formula: C52 H50 Fe N6
• SMILES: [Fe]123([n]4c5=C(c6ccccc6)c6n3c(cc6)C(=c3[n]1c(cc3)C(=c1n2c(=C(c2ccccc2)c4cc5)cc1)c1ccccc1)c1ccccc1)([NH2]CCCC)[NH2]CCCC
• Title of publication: Structural, Conformational, and Spectroscopic Studies of Primary Amine Complexes of Iron(II) Porphyrins
• Authors of publication: Orde Q. Munro; P. Sizwe Madlala; Richard A. F. Warby; Takele B. Seda; Giovanni Hearne
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 4724 - 4736
• a: 10.118 ± 0.01 Å
• b: 11.086 ± 0.014 Å
• c: 11.205 ± 0.003 Å
• α: 94.15 ± 0.04°
• β: 105.62 ± 0.05°
• γ: 113.88 ± 0.06°
• Cell volume: 1083.1 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No