Information card for entry 7219613

Structure parameters

• Formula: C46 H46 Cl6 N6 O10
• Calculated formula: C46 H46 Cl6 N6 O10
• SMILES: O=C(Nc1c2c(c(NC(=O)c3ccccc3)c(c1C)C)CN1C(=O)N3C4(N(C(=O)N(C2)C14C(=O)OCC)Cc1c(C3)c(OC)ccc1OC)C(=O)OCC)c1ccccc1.ClC(Cl)Cl.ClC(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: 11.0037 ± 0.0013 Å
• b: 13.2032 ± 0.0014 Å
• c: 17.428 ± 0.003 Å
• α: 89.128 ± 0.002°
• β: 76.376 ± 0.002°
• γ: 72.207 ± 0.011°
• Cell volume: 2338.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1276
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.2451
• Weighted residual factors for all reflections included in the refinement: 0.2575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No