Information card for entry 4001965

Structure parameters

• Formula: C70 H51 Cl3 N2 O8
• Calculated formula: C70 H51 Cl3 N2 O8
• SMILES: O(c1ccc(c2c3C(=O)N(C(=O)c3c(c3c2c2cccc4cccc3c24)c2ccc(OC)cc2)CCCCCN2C(=O)c3c(c4c5cccc6cccc(c56)c4c(c3C2=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C.C(Cl)(Cl)Cl
• Title of publication: Alkylene-Chain Effect on Microwire Growth and Crystal Packing of π-Moieties
• Authors of publication: Ding, Lin; Li, Hai-Bin; Lei, Ting; Ying, Han-Ze; Wang, Rui-Bo; Zhou, Yan; Su, Zhong-Min; Pei, Jian
• Journal of publication: Chemistry of Materials
• Year of publication: 2012
• Journal volume: 24
• Journal issue: 10
• Pages of publication: 1944
• a: 26.823 ± 0.008 Å
• b: 8.243 ± 0.002 Å
• c: 27.085 ± 0.008 Å
• α: 90°
• β: 108.789 ± 0.005°
• γ: 90°
• Cell volume: 5669 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No