Information card for entry 2203019

Structure parameters

• Chemical name: [5,15-Diphenyl-2,8,12,18-tetra-n-hexyl-3,7,13,17- tetramethylporphyrinato]nickel(II)
• Formula: C60 H76 N4 Ni
• Calculated formula: C60 H76 N4 Ni
• SMILES: [Ni]123N4C5=CC6=[N]3C(=C(c3n2c(C=C2[N]1=C(C(=C4C(=C5CCCCCC)C)c1ccccc1)C(=C2CCCCCC)C)c(c3C)CCCCCC)c1ccccc1)C(=C6CCCCCC)C
• Title of publication: Synchrotron X-ray study of [5,15-diphenyl-2,8,12,18-tetra-<i>n</i>-hexyl-3,7,13,17-tetramethylporphyrinato]nickel(II)
• Authors of publication: Bond, Andrew D.; Feeder, Neil; Redman, James E.; Teat, Simon J.; Sanders, Jeremy K. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: m818 - m820
• a: 14.964 ± 0.001 Å
• b: 18.492 ± 0.001 Å
• c: 36.26 ± 0.002 Å
• α: 90°
• β: 92.04 ± 0.01°
• γ: 90°
• Cell volume: 10027.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.088
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.6891 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes