Information card for entry 4029505

Structure parameters

• Formula: C13 H10 Cl2 N2 O
• Calculated formula: C13 H10 Cl2 N2 O
• SMILES: Clc1nc(/C=C/c2ccc(OC)cc2)cc(Cl)n1
• Title of publication: π-π Interaction Energies as Determinants of the Photodimerization of Mono-, Di-, and Triazastilbenes.
• Authors of publication: Parent, Alexander A.; Ess, Daniel H.; Katzenellenbogen, John A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5448 - 5462
• a: 4.164 ± 0.0003 Å
• b: 26.744 ± 0.0019 Å
• c: 11.3686 ± 0.0008 Å
• α: 90°
• β: 92.945 ± 0.004°
• γ: 90°
• Cell volume: 1264.36 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No