Information card for entry 4026931

Structure parameters

• Formula: C26 H19 Cl N2 O2
• Calculated formula: C26 H19 Cl N2 O2
• SMILES: Clc1cc(C(=N\c2c(/N=C/c3c(O)cccc3)cccc2)\c2ccccc2)c(O)cc1
• Title of publication: Probing the Radialene-Character in Triplesalophen Ligands by Spectroscopic and Structural Analysis
• Authors of publication: Carl-Georg Freiherr von Richthofen; Anja Stammler; Hartmut Bögge; Thorsten Glaser
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1435 - 1448
• a: 8.828 ± 0.0002 Å
• b: 9.828 ± 0.0002 Å
• c: 12.638 ± 0.0003 Å
• α: 87.045 ± 0.0012°
• β: 70.963 ± 0.0013°
• γ: 87.291 ± 0.0014°
• Cell volume: 1034.61 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No