Information card for entry 4001962

Structure parameters

• Formula: C80 H68 Cl12 N2 O8
• Calculated formula: C74.2 H56 N2 O8
• SMILES: COc1ccc(cc1)c1c2c(c(c3c1C(=O)N(C3=O)CCCCCCCCCCCCN1C(=O)c3c(C1=O)c(c1ccc(cc1)OC)c1c(c3c3ccc(cc3)OC)c3cccc4c3c1ccc4)c1ccc(cc1)OC)c1c3c2cccc3ccc1
• 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: 9.756 ± 0.002 Å
• b: 13.361 ± 0.003 Å
• c: 15.794 ± 0.003 Å
• α: 104.18 ± 0.03°
• β: 103.41 ± 0.03°
• γ: 100.78 ± 0.03°
• Cell volume: 1875.6 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.4862
• Residual factor for significantly intense reflections: 0.4538
• Weighted residual factors for significantly intense reflections: 0.7954
• Weighted residual factors for all reflections included in the refinement: 0.8236
• Goodness-of-fit parameter for all reflections included in the refinement: 3.588
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No