Information card for entry 2205335

Structure parameters

• Formula: C46 H40 Cl6 N4
• Calculated formula: C46 H40 Cl6 N4
• SMILES: [nH]1c2=Cc3nc(=Cc4[nH]c(C=c5c6c(c(n5)C=c1c1c2[C@H]2CC[C@@H]1C=C2)[C@H]1CC[C@@H]6C=C1)c1c4[C@H]2CC[C@@H]1C=C2)c1c3[C@H]2CC[C@@H]1C=C2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: (1<i>RS</i>,4<i>S</i><i>R</i>,8<i>S</i><i>R</i>,11<i>RS</i>,15<i>S</i><i>R</i>,18<i>RS</i>,22<i>RS</i>,25<i>S</i><i>R</i>)-1,4:8,11:15,18:22,25-Tetraethano-29<i>H</i>,31<i>H</i>-tetrabenzo[<i>b,g,l,q</i>]porphine chloroform disolvate
• Authors of publication: Aramaki, Shinji; Sakai, Yoshimasa; Yanagisawa, Hiroyuki; Senju, Takatoshi; Mizuguchi, Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o675 - o677
• a: 10.282 ± 0.002 Å
• b: 17.433 ± 0.003 Å
• c: 11.664 ± 0.002 Å
• α: 90°
• β: 106.51 ± 0.01°
• γ: 90°
• Cell volume: 2004.5 ± 0.6 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.324
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes