Information card for entry 7056205

Structure parameters

• Formula: C97.5 H77.5 Cl4.5 N10 O8
• Calculated formula: C97.5 H77.5 Cl4.5 N10 O8
• SMILES: [nH]1c2=C3C4=NC(=C5c6[nH]c(cc6)C(=C6N=C(C=C6)C(=c1cc2)c1ccccc1NC(=O)c1cccc(c1)CN(Cc1cccc(C(=O)Nc2c3cccc2)c1)[C@H](C(=O)OC)Cc1ccccc1)c1ccccc1NC(=O)c1cccc(c1)CN(Cc1cccc(C(=O)Nc2c5cccc2)c1)[C@H](C(=O)OC)Cc1ccccc1)C=C4.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis, Characterisation and Catalytic Use of Iron Porphyrin Amino Ester Conjugates
• Authors of publication: Gallo, Emma; Carminati, Daniela; Intrieri, Daniela; Le Gac, Stéphane; Roisnel, Thierry; Boitrel, Bernard; Toma, Lucio; Legnani, Laura
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 5950 - 5959
• a: 12.7372 ± 0.001 Å
• b: 13.5883 ± 0.0012 Å
• c: 26.157 ± 0.003 Å
• α: 82.596 ± 0.003°
• β: 76.789 ± 0.003°
• γ: 82.552 ± 0.003°
• Cell volume: 4347 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2286
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No