Information card for entry 2227441

Structure parameters

• Chemical name: [<i>meso</i>-Tetrakis(4-heptyloxyphenyl)porphyrinato]nickel(II)
• Formula: C72 H84 N4 Ni O4
• Calculated formula: C72 H84 N4 Ni O4
• SMILES: c1cc(C2=c3ccc4=C(c5ccc6=C(c7ccc8C(=c9ccc2[n]9[Ni]([n]56)(n78)n34)c2ccc(OCCCCCCC)cc2)c2ccc(OCCCCCCC)cc2)c2ccc(OCCCCCCC)cc2)ccc1OCCCCCCC
• Title of publication: [<i>meso</i>-Tetrakis(4-heptyloxyphenyl)porphyrinato]nickel(II)
• Authors of publication: Chen, Liang; Zhao, Hong-Bin; Xie, Yu-Jia; Yang, De-Liang; Wang, Bang-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1455
• a: 15.8843 ± 0.0012 Å
• b: 19.0602 ± 0.0015 Å
• c: 10.2398 ± 0.0008 Å
• α: 90°
• β: 91.221 ± 0.002°
• γ: 90°
• Cell volume: 3099.5 ± 0.4 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes