Information card for entry 1567075

Structure parameters

• Formula: C24 H21 Cl N4 O2
• Calculated formula: C24 H21 Cl N4 O2
• SMILES: Clc1ccc(C#Cc2nnn(c2C#Cc2ccc(N(C)C)cc2)CC(=O)OCC)cc1
• Title of publication: 4,5-Bis(arylethynyl)-1,2,3-triazoles-A New Class of Fluorescent Labels: Synthesis and Applications.
• Authors of publication: Govdi, Anastasia I.; Tokareva, Polina V.; Rumyantsev, Andrey M.; Panov, Maxim S.; Stellmacher, Johannes; Alexiev, Ulrike; Danilkina, Natalia A.; Balova, Irina A.
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2022
• Journal volume: 27
• Journal issue: 10
• Pages of publication: 3191
• a: 8.7215 ± 0.0001 Å
• b: 10.1275 ± 0.0001 Å
• c: 12.8202 ± 0.0001 Å
• α: 101.771 ± 0.001°
• β: 103.693 ± 0.001°
• γ: 90.843 ± 0.001°
• Cell volume: 1074.68 ± 0.019 ų
• Cell temperature: 130.02 ± 0.16 K
• Ambient diffraction temperature: 130.02 ± 0.16 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: 0.0374
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No