Information card for entry 1515005

Structure parameters

• Formula: C44 H42 Cl3 N7 O7
• Calculated formula: C43 H41 N7 O7
• SMILES: O=C(Nc1c(C#Cc2nc(ccc2)C#Cc2cc(ccc2NC(=O)Nc2ccc(N(=O)=O)cc2)C(C)(C)C)cc(cc1)C(C)(C)C)Nc1ccc(N(=O)=O)cc1.O
• Title of publication: Synthesis and optoelectronic properties of 2,6-bis(2-anilinoethynyl)pyridine scaffolds
• Authors of publication: Engle, Jeffrey M.; Carroll, Calden N.; Johnson, Darren W.; Haley, Michael M.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1105
• a: 9.5229 ± 0.0013 Å
• b: 39.529 ± 0.005 Å
• c: 11.6647 ± 0.0016 Å
• α: 90°
• β: 98.282 ± 0.003°
• γ: 90°
• Cell volume: 4345.2 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1361
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No