Information card for entry 7159129

Structure parameters

• Formula: C46 H54 N10 O2
• Calculated formula: C46 H54 N10 O2
• SMILES: O=CN(C)C.N(=N/c1c(nc(nc1c1c(C)cccc1C)N)c1c(C)cccc1C)\c1c(nc(nc1c1c(cccc1C)C)N)c1c(C)cccc1C.O=CN(C)C
• Title of publication: Azo-tagged C4N4 fluorophores: unusual overcrowded structures and their application to fluorescent imaging.
• Authors of publication: Kohei, Miki; Takizawa, Naoki; Tsutsumi, Ryosuke; Xu, Wei; Kumagai, Naoya
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 14
• Pages of publication: 2889 - 2893
• a: 11.8372 ± 0.0001 Å
• b: 23.7847 ± 0.0002 Å
• c: 15.4728 ± 0.0001 Å
• α: 90°
• β: 102.643 ± 0.001°
• γ: 90°
• Cell volume: 4250.65 ± 0.06 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No