Information card for entry 7114631

Structure parameters

• Formula: C19 H15 N3 O
• Calculated formula: C19 H15 N3 O
• SMILES: O=C(c1ccccc1)c1c(nn2n1c(cc2)C)c1ccccc1
• Title of publication: Facile synthesis of fluorescent active triazapentalenes through gold-catalyzed triazole-alkyne cyclization
• Authors of publication: Rong Cai; Dawei Wang; Yunfeng Chen; Wuming Yan; Natalie R. Geise; Sripadh Sharma; Huiyuan Li; Jeffrey L. Petersen; Minyong Li; Xiaodong Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7303
• a: 7.8543 ± 0.0007 Å
• b: 18.5471 ± 0.0016 Å
• c: 21.14 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3079.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No