Information card for entry 2019659

Structure parameters

• Chemical name: Triethyl 4,4',4''-[benzene-1,3,5-triyltris(ethyne-2,1-diyl)]tribenzoate deuterochloroform monosolvate
• Formula: C40 H30 Cl3 D O6
• Calculated formula: C40 H30 Cl3 D O6
• SMILES: ClC(Cl)(Cl)[2H].O=C(OCC)c1ccc(C#Cc2cc(cc(c2)C#Cc2ccc(cc2)C(=O)OCC)C#Cc2ccc(cc2)C(=O)OCC)cc1
• Title of publication: Monomolecular sheets of propeller-shaped triethyl 4,4',4''-[benzene-1,3,5-triyltris(ethyne-2,1-diyl)]tribenzoate deuterochloroform monosolvate
• Authors of publication: Knežević, Nikola Ž.; Novaković, Sladjana B.; Bogdanović, Goran A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 937 - 940
• a: 8.6557 ± 0.0004 Å
• b: 14.0058 ± 0.0007 Å
• c: 16.4804 ± 0.0011 Å
• α: 111.036 ± 0.001°
• β: 99.971 ± 0.001°
• γ: 97.835 ± 0.001°
• Cell volume: 1793.28 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes