Information card for entry 7056302

Structure parameters

• Formula: C23 H13 Cl N4
• Calculated formula: C23 H13 Cl N4
• SMILES: Clc1cn2c3c1cccc3c1c(c(c(cc1[C@H]2c1ccccc1)C#N)N)C#N
• Title of publication: Synthesis and Fluorosolvatochromic Properties of 1,7-Annulated Indoles
• Authors of publication: Giardinetti, Maxime; Marrot, Jérome; Coeffard, Vincent; Moreau, Xavier; Greck, Christine
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 13.9521 ± 0.0008 Å
• b: 10.5005 ± 0.0005 Å
• c: 14.1217 ± 0.0008 Å
• α: 90°
• β: 117.346 ± 0.003°
• γ: 90°
• Cell volume: 1837.69 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No