Information card for entry 1558033

Structure parameters

• Formula: C90 H74 Cl6 N8 O16 Zn2
• Calculated formula: C90 H74 Cl6 N8 O16 Zn2
• SMILES: c12=Cc3[n]4c(=C(c5n6c7C=c8ccc9C(=c(cc1)n2[Zn]46([n]89)[O]=C(OCC)c1c(c2[n]4c1=C(c1n6c(c(c1C(=O)OCC)C(=O)OCC)C=c1ccc8C(=c9ccc(=C2)n9[Zn]46([n]18)[O]=C(OCC)c5c7C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)OCC)c1ccccc1)c1ccccc1)c(c3C(=O)OCC)C(=O)OCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: The role of porphyrin peripheral substituents in determining the reactivities of ferrous nitrosyl species.
• Authors of publication: Amanullah, Sk; Dey, Abhishek
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 5909 - 5921
• a: 11.301 ± 0.003 Å
• b: 13.669 ± 0.003 Å
• c: 14.795 ± 0.004 Å
• α: 92.292 ± 0.008°
• β: 90.441 ± 0.009°
• γ: 109.916 ± 0.007°
• Cell volume: 2146.5 ± 0.9 ų
• Cell temperature: 119 ± 2 K
• Ambient diffraction temperature: 119 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No