Information card for entry 7220694

Structure parameters

• Formula: C78 H78 B2 N2 O2
• Calculated formula: C78 H78 B2 N2 O2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C[n+]1ccc(cc1)/C=C/c1c(OCCCC)cc(/C=C/c2cc[n+](C)cc2)c(OCCCC)c1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A-π-D-π-A pyridinium salts: synthesis, crystal structures, two-photon absorption properties and application to biological imaging
• Authors of publication: Liu, Zhaodi; Hao, Fuying; Xu, Huajie; Wang, Hui; Wu, Jieying; Tian, Yupeng
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 29
• Pages of publication: 5562
• a: 9.4289 ± 0.0005 Å
• b: 9.4465 ± 0.0005 Å
• c: 19.5338 ± 0.001 Å
• α: 77.352 ± 0.003°
• β: 86.44 ± 0.003°
• γ: 64.489 ± 0.002°
• Cell volume: 1531.11 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0919
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No