Information card for entry 4001960

Structure parameters

• Formula: C72 H54 Cl6 N2 O8
• Calculated formula: C72 H54 Cl6 N2 O8
• SMILES: O=C1N(C(=O)c2c1c(c1c(c2c2ccc(OC)cc2)c2cccc3cccc1c23)c1ccc(OC)cc1)CCCCCCN1C(=O)c2c(c3c(c(c2C1=O)c1ccc(OC)cc1)c1cccc2cccc3c12)c1ccc(OC)cc1.ClC(Cl)Cl.ClC(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: 12.255 ± 0.003 Å
• b: 14.877 ± 0.003 Å
• c: 16.037 ± 0.003 Å
• α: 90.02 ± 0.03°
• β: 94.3 ± 0.03°
• γ: 94.75 ± 0.03°
• Cell volume: 2905.5 ± 1.1 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: 0.081
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No