Information card for entry 7708821

Structure parameters

• Common name: NiDFP(IND)2(Benzo)
• Formula: C71 H39 Cl3 N4 Ni O8
• Calculated formula: C71 H39 Cl3 N4 Ni O8
• SMILES: [Ni]123[n]4c5C6=c7n3c3=C(c8c(C9(C(=O)c%10c(C9=O)cccc%10)c3c7C3(c7c6cccc7)C(=O)c6c(C3=O)cccc6)cccc8)c3[n]1c(=C(c1ccccc1)c1n2c(C(=c4cc5)c2ccccc2)c2c1cc(c(C(=O)OC)c2)C(=O)OC)cc3.ClC(Cl)Cl
• Title of publication: Nickel(ii) monobenzoporphyrins and chlorins: synthesis, electrochemistry and anion sensing properties
• Authors of publication: Kumar, Sandeep; Chaudhri, Nivedita; Osterloh, W. Ryan; Kadish, Karl M.; Sankar, Muniappan
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 20.865 ± 0.002 Å
• b: 18.0617 ± 0.0019 Å
• c: 14.9964 ± 0.0015 Å
• α: 90°
• β: 95.788 ± 0.004°
• γ: 90°
• Cell volume: 5622.7 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No