Information card for entry 1569851

Structure parameters

• Chemical name: (3^1^<i>E</i>,3^2^<i>Z</i>,7^1^<i>E</i>,7^2^<i>Z</i>)-4,8-Bis(3,5-dichlorophenyl)-1^4^,3^3^,5^3^,7^3^-tetrapropyl-1^1^<i>H</i>,3^2^<i>H</i>,5^1^<i>H</i>,7^2^<i>H</i>-1,5(2,5),3,7(5,2)-tetrapyrrola-2,6(2,5)-dithiophenacyclooctaphane
• Formula: C50 H44 Cl4 N4 S2
• Calculated formula: C50 H44 Cl4 N4 S2
• SMILES: c12ccc(c3[nH]c(C(=c4nc(c5ccc(c6cc(c(C(=c7nc2cc7CCC)c2cc(cc(c2)Cl)Cl)[nH]6)CCC)s5)cc4CCC)c2cc(cc(c2)Cl)Cl)c(c3)CCC)s1
• Title of publication: (31 E,32 Z,71 E,72 Z)-4,8-Bis(3,5-dichlorophenyl)-14,33,53,73-tetrapropyl-11 H,32 H,51 H,72 H-1,5(2,5),3,7(5,2)-tetrapyrrola-2,6(2,5)-dithiophenacyclooctaphane
• Authors of publication: Ishimaru, Yoshihiro; Ikeda, Ryo; Fujihara, Takashi
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 9
• Pages of publication: x230766
• a: 8.5016 ± 0.0011 Å
• b: 10.1996 ± 0.0016 Å
• c: 13.4724 ± 0.0016 Å
• α: 104.368 ± 0.001°
• β: 91.416 ± 0.001°
• γ: 99.03 ± 0.001°
• Cell volume: 1115.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No