Information card for entry 7159126

Structure parameters

• Formula: C48 H32 N8
• Calculated formula: C48 H32 N8
• SMILES: Nc1nc(c(/N=N/c2c(nc(nc2c2ccc3ccccc3c2)N)c2cc3c(cc2)cccc3)c(n1)c1cc2ccccc2cc1)c1ccc2c(c1)cccc2
• 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: 22.7717 ± 0.0003 Å
• b: 10.3216 ± 0.0002 Å
• c: 30.7588 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7229.6 ± 0.2 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No