Information card for entry 7219612

Structure parameters

• Formula: C45 H33 Cl3 F10 N4 O8
• Calculated formula: C45 H33 Cl3 F10 N4 O8
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)/C=C/c1c2c(c(cc1)/C=C/c1c(c(c(c(c1F)F)F)F)F)CN1C(=O)N3C4(C1(C(=O)OCC)N(C2)C(=O)N4Cc1c(C3)c(ccc1OC)OC)C(=O)OCC.C(Cl)(Cl)Cl
• Title of publication: Dimeric packing of molecular clips induced by interactions between π-systems
• Authors of publication: Wang, Jungang; Wang, Miao; Xiang, Jiachen; Cao, Liping; Wu, Anxin; Isaacs, Lyle
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 2486
• a: 10.8333 ± 0.0015 Å
• b: 14.2199 ± 0.0019 Å
• c: 15.066 ± 0.002 Å
• α: 93.122 ± 0.002°
• β: 108.057 ± 0.002°
• γ: 99.045 ± 0.002°
• Cell volume: 2165.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No