Information card for entry 4033299

Structure parameters

• Formula: C41 H40 N2
• Calculated formula: C41 H40 N2
• SMILES: n1c2ccc(c3ccccc3)cc2cc2c1n1c(c(c2CCCCC)CCCCC)cc2c1ccc(c2)c1ccccc1
• Title of publication: Dibenzopyrrolo[1,2-a][1,8]naphthyridines: Synthesis and Structural Modification of Fluorescent L-Shaped Heteroarenes.
• Authors of publication: Tateno, Kotaro; Ogawa, Rie; Sakamoto, Ryota; Tsuchiya, Mizuho; Kutsumura, Noriki; Otani, Takashi; Ono, Kosuke; Kawai, Hidetoshi; Saito, Takao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 12.3768 ± 0.0002 Å
• b: 8.25551 ± 0.00015 Å
• c: 30.2129 ± 0.0006 Å
• α: 90°
• β: 98.416 ± 0.007°
• γ: 90°
• Cell volume: 3053.81 ± 0.11 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1035
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No