Information card for entry 4322302

Structure parameters

• Formula: C58 H46 Fe N6
• Calculated formula: C58 H46 Fe N6
• SMILES: [Fe]123([n]4c5=C(c6n3c(cc6)C(=c3[n]2c(cc3)C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)c1ccccc1)c1ccccc1)([NH2]Cc1ccccc1)[NH2]Cc1ccccc1
• 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: 11.742 ± 0.005 Å
• b: 12.348 ± 0.006 Å
• c: 17.404 ± 0.004 Å
• α: 97.69 ± 0.03°
• β: 101.97 ± 0.03°
• γ: 112.16 ± 0.04°
• Cell volume: 2222.7 ± 1.8 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: 0.071
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No