Information card for entry 7052780

Structure parameters

• Formula: C27 H15 N3 O3
• Calculated formula: C27 H15 N3 O3
• SMILES: C#Cc1ccc(cc1)N1C(=O)N(c2ccc(C#C)cc2)C(=O)N(c2ccc(C#C)cc2)C1=O
• Title of publication: Donor-substituted triaryl-1,3,5-triazinanes-2,4,6-triones: octupolar NLO-phores with a remarkable transparency‒nonlinearity trade-off
• Authors of publication: Argouarch, Gilles; Veillard, Romain; Roisnel, Thierry; Amar, Anissa; Boucekkine, Abdou; Singh, Anu; Ledoux, Isabelle; Paul, Frédéric
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 2409
• a: 13.5264 ± 0.0013 Å
• b: 13.5264 Å
• c: 24.608 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3899.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No