Information card for entry 1503280

Structure parameters

• Formula: C25 H16 N6
• Calculated formula: C25 H16 N6
• SMILES: [nH]1c(nc2nc(nc3nc(nc1c23)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Hexaazaphenalene derivatives: one-pot synthesis, hydrogen-bonded chiral helix, and fluorescence properties.
• Authors of publication: Suzuki, Shuichi; Fukui, Kozo; Fuyuhiro, Akira; Sato, Kazunobu; Takui, Takeji; Nakasuji, Kazuhiro; Morita, Yasushi
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 5036 - 5039
• a: 9.588 ± 0.004 Å
• b: 18.682 ± 0.009 Å
• c: 11.326 ± 0.007 Å
• α: 90°
• β: 108.987 ± 0.019°
• γ: 90°
• Cell volume: 1918.4 ± 1.7 ų
• Cell temperature: 200.1 K
• Ambient diffraction temperature: 200.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No