Information card for entry 2209710

Structure parameters

• Chemical name: 2,8,12,18-Tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)porphyrinogen dimethanol
• Formula: C54 H74 N6 O6
• Calculated formula: C54 H74 N6 O6
• SMILES: c12Cc3[nH]c(C(c4c(c(c(Cc5c(c(c([nH]5)C(c(c(c1CCCC)C)[nH]2)c1cc(N(=O)=O)ccc1)C)CCCC)[nH]4)CCCC)C)c1cc(N(=O)=O)ccc1)c(c3CCCC)C.OC.OC
• Title of publication: 2,8,12,18-Tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)porphyrinogen methanol disolvate
• Authors of publication: Boyd, Peter D. W.; Hosseini, Ali; Rickard, Clifton E. F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2883 - o2885
• a: 8.2665 ± 0.0001 Å
• b: 12.2138 ± 0.0001 Å
• c: 13.0914 ± 0.0002 Å
• α: 104.754 ± 0.001°
• β: 97.43 ± 0.001°
• γ: 92.499 ± 0.001°
• Cell volume: 1263.42 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes