Information card for entry 7056386

Structure parameters

• Formula: C23 H17 N3 O
• Calculated formula: C23 H17 N3 O
• SMILES: O(c1nc2c(c(c1C#N)c1ccccc1)CCc1c2[nH]c2c1cccc2)C
• Title of publication: Synthesis, Photophysical Properties and DFT analysis of Highly substituted Pyrido Carbazole-based “push pull” chromophores
• Authors of publication: Murali, Karunanidhi; Sparkes, Hazel Anne; Pandiyan, B.Vijaya; Prasad, Rajendra
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 8242 - 8252
• a: 13.4283 ± 0.001 Å
• b: 15.7465 ± 0.0011 Å
• c: 16.5327 ± 0.0011 Å
• α: 90°
• β: 92.893 ± 0.006°
• γ: 90°
• Cell volume: 3491.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1143
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No