Information card for entry 4317824

Structure parameters

• Common name: porphyrin
• Chemical name: [(2,3,7,8,12,13,17,18-octaethyl-5,10,15,20- tetraphenylporphyrinato)iron(III)bispyridine] perchlorate
• Formula: C72 H74 Cl5 Fe N6 O4
• Calculated formula: C72 H74 Cl5 Fe N6 O4
• SMILES: [Fe]123(n4c5=C(C6=[N]3C(=C(c3n2c(C(=C2[N]1=C(C(=c4c(c5CC)CC)c1ccccc1)C(=C2CC)CC)c1ccccc1)c(c3CC)CC)c1ccccc1)C(=C6CC)CC)c1ccccc1)([n]1ccccc1)[n]1ccccc1.ClCCl.ClCCl.Cl(=O)(=O)(=O)[O-]
• Title of publication: Observation of the Structural Consequences of a Reversible S=3/2 and S=1/2 Spin Crossover in the Single Crystal
• Authors of publication: Yoshiki Ohgo; Takahisa Ikeue; Mikio Nakamura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1698 - 1700
• a: 13.8 ± 0.002 Å
• b: 17.87 ± 0.002 Å
• c: 26.237 ± 0.003 Å
• α: 90°
• β: 101.375 ± 0.003°
• γ: 90°
• Cell volume: 6343.1 ± 1.4 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1544
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No