Information card for entry 7056956

Structure parameters

• Formula: C36 H35 N3
• Calculated formula: C36 H35 N3
• SMILES: n1c(cc(c2ccc(/C=C/c3ccc(N(CCC)CCC)cc3)cc2)cc1c1ccccc1)c1ccccn1
• Title of publication: Synthesis, crystal structures, one/two-photon optical properties and bioimaging application of two organic molecules with D–A and D–π–A models containing 6-phenyl-2,2′-bipyridine
• Authors of publication: Liu, Zhaodi; Hao, Fuying; Liu, Jie; Zhu, Yingzhong; Du, Wei; Zhang, Qiong; Wu, Jieying
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 3947
• a: 11.401 ± 0.005 Å
• b: 12.131 ± 0.006 Å
• c: 20.955 ± 0.01 Å
• α: 90°
• β: 97.285 ± 0.005°
• γ: 90°
• Cell volume: 2875 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No