Information card for entry 1502920

Structure parameters

• Formula: C53.5 H45.5 N6.5 O7.5 Zn
• Calculated formula: C53.5 H45.5 N6.5 O7.5 Zn
• SMILES: [Zn]123([n]4c5=C6c7n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(N(=O)=O)cc1)cc2)c1ccccc1OCCCCCCCOc1ccccc61)cc3)c1ccc(N(=O)=O)cc1)cc7)[OH]C.O=CN(C)C
• Title of publication: Hybrid orbital deformation (HOD) effect and spectral red-shift property of nonplanar porphyrin.
• Authors of publication: Zhou, Zaichun; Cao, Chenzhong; Liu, Qiuhua; Jiang, Rongqing
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1780 - 1783
• a: 13.341 ± 0.004 Å
• b: 14.609 ± 0.005 Å
• c: 16.419 ± 0.009 Å
• α: 105.126 ± 0.014°
• β: 112.399 ± 0.014°
• γ: 103.261 ± 0.01°
• Cell volume: 2655 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0799
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No