Information card for entry 7109441

Structure parameters

• Formula: C25 H18 N2
• Calculated formula: C25 H18 N2
• SMILES: n1c2n3c(c(c(c2cc2c1cc1ccccc1c2)C)C)cc1ccccc31
• Title of publication: Intramolecular [2+2+2] cycloaddition of bis(propargylphenyl)carbodiimides: synthesis of L-shaped pi-extended compounds with pyrrolo[1,2-a][1,8]naphthyridine corner units
• Authors of publication: Takashi Otani; Takao Saito; Ryota Sakamoto; Hiroyuki Osada; Akihito Hirahara; Naoki Furukawa; Noriki Kutsumura; Tsukasa Matsuo; Kohei Tamao
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6206
• a: 8.4955 ± 0.0015 Å
• b: 11.1198 ± 0.0019 Å
• c: 19.241 ± 0.003 Å
• α: 76.717 ± 0.004°
• β: 87.166 ± 0.005°
• γ: 83.238 ± 0.005°
• Cell volume: 1756.3 ± 0.5 ų
• Cell temperature: 113.1 K
• Ambient diffraction temperature: 113.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No