Information card for entry 1558034

Structure parameters

• Common name: Zinc Diesterporphyrin
• Chemical name: ZnDEsC
• Formula: C45 H38 N5 O5 Zn
• Calculated formula: C45 H28 N5 O5 Zn
• SMILES: [Zn]123[n]4c5C=C6[C@]7(C(=O)OCC)[C@@](C(N26)=Cc2[n]3c(cc2)=C(c2n1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)(C(=O)OCC)C[N](C)(C7)[Zn]123[n]4c5C=C6[C@]7(C(=O)OCC)[C@@](C(N26)=Cc2[n]3c(cc2)=C(c2n1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)(C(=O)OCC)CN(C)C7.O(CC)CC.O(CC)CC
• 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: 13.344 ± 0.003 Å
• b: 21.257 ± 0.005 Å
• c: 14.059 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3987.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No