Information card for entry 7056384

Structure parameters

• Formula: C21 H15 N3 O S
• Calculated formula: C21 H15 N3 O S
• SMILES: s1c(c2c(c(OC)nc3c2CCc2c3[nH]c3c2cccc3)C#N)ccc1
• 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: 10.7239 ± 0.0011 Å
• b: 15.4965 ± 0.0015 Å
• c: 10.3257 ± 0.001 Å
• α: 90°
• β: 91.507 ± 0.008°
• γ: 90°
• Cell volume: 1715.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No