Information card for entry 4333246

Structure parameters

• Formula: C88 H64 N12 O4 Zn
• Calculated formula: C88 H64 N12 O4 Zn
• SMILES: [Zn]1234[n]5c6C7=c8n3c(=C(c3[n]2c(=C2c9n1c(cc9)C(=c5cc6)c1ccccc1NC(=O)c1cccc(c1)CN(Cc1cccc(C(=O)Nc5c2cccc5)c1)Cc1cccnc1)cc3)c1ccccc1NC(=O)c1cccc(c1)CN(Cc1cccc(C(=O)Nc2c7cccc2)c1)Cc1ccc[n]4c1)cc8
• Title of publication: Structural Characterization of Zinc and Iron (II/III) Complexes of a Porphyrin Bearing Two Built-in Nitrogen Bases. An Example of High-Spin Diaqua-Iron(III) Bromo Complex
• Authors of publication: Hijazi, Ismail; Roisnel, Thierry; Even-Hernandez, Pascale; Geneste, Florence; Cador, Olivier; Guizouarn, Thierry; Boitrel, Bernard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Journal issue: 16
• Pages of publication: 7536 - 7544
• a: 19.704 ± 0.004 Å
• b: 23.194 ± 0.004 Å
• c: 35.517 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16232 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.2359
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4316282
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No