Information card for entry 7221710

Structure parameters

• Chemical name: Zinc (II) 7-[1-(5,10,15,20-tetraphenylporphyrin-2-yl)-1H-[1,2,3]triazol-4-yl-methoxy]-chromen-2-one
• Formula: C62 H52 Cl9 N7 O7 Zn
• Calculated formula: C62 H52 Cl9 N7 O7 Zn
• SMILES: [Zn]123([OH]C)n4c5c(n6nnc(COc7ccc8c(oc(=O)cc8)c7)c6)cc4C(=c4[n]2c(C(=c2n3c(=C(c3ccccc3)c3[n]1c(=C5c1ccccc1)cc3)cc2)c1ccccc1)cc4)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O.OC.CO
• Title of publication: Synthesis and photophysical properties of β-triazole bridged porphyrin-coumarin dyads
• Authors of publication: Nath, Mahendra; Singh, Dileep Kumar
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 16.046 ± 0.005 Å
• b: 23.614 ± 0.005 Å
• c: 16.271 ± 0.005 Å
• α: 90 ± 0.005°
• β: 102.957 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6008 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.2525
• Weighted residual factors for all reflections included in the refinement: 0.2711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No