Information card for entry 2241720

Structure parameters

• Chemical name: (Piperazine-κ<i>N</i>){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]\ porphyrinato-κ^4^<i>N</i>}zinc unknown solvate
• Formula: C76 H54 N6 O8 Zn
• Calculated formula: C76 H54 N6 O8 Zn
• SMILES: [Zn]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(OC(=O)c4ccccc4)cc1)cc2)c1ccc(OC(=O)c2ccccc2)cc1)cc3)c1ccc(OC(=O)c2ccccc2)cc1)cc6)c1ccc(OC(=O)c2ccccc2)cc1)[NH]1CCNCC1
• Title of publication: Crystal structure of an unknown solvate of (piperazine-κ<i>N</i>){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]porphyrinato-κ^4^<i>N</i>}zinc
• Authors of publication: Nasri, Soumaya; Ezzayani, Khaireddine; Turowska-Tyrk, Ilona; Roisnel, Thierry; Nasri, Habib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 937 - 942
• a: 8.4332 ± 0.0008 Å
• b: 20.1895 ± 0.0017 Å
• c: 21.0104 ± 0.0019 Å
• α: 102.338 ± 0.003°
• β: 100.996 ± 0.003°
• γ: 98.412 ± 0.003°
• Cell volume: 3364.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes