Information card for entry 4322303

Structure parameters

• Formula: C60 H50 Fe N6
• Calculated formula: C60 H50 Fe N6
• SMILES: [Fe]123([n]4c5=C(c6ccccc6)c6ccc(C(=c7ccc(C(=c8ccc(=C(c9ccccc9)c4cc5)n28)c2ccccc2)[n]17)c1ccccc1)n36)([NH2]CCc1ccccc1)[NH2]CCc1ccccc1
• 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: 10.9625 ± 0.0016 Å
• b: 11.203 ± 0.003 Å
• c: 11.299 ± 0.004 Å
• α: 75.23 ± 0.03°
• β: 89.12 ± 0.02°
• γ: 60.419 ± 0.017°
• Cell volume: 1156.8 ± 0.6 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: 0.0405
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No