Information card for entry 4029506

Structure parameters

• Formula: C12 H8 Cl2 N2
• Calculated formula: C12 H8 Cl2 N2
• SMILES: c1(Cl)nc(cc(Cl)n1)/C=C/c1ccccc1
• 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: 7.3168 ± 0.0014 Å
• b: 10.967 ± 0.002 Å
• c: 14.476 ± 0.003 Å
• α: 87.087 ± 0.003°
• β: 77.914 ± 0.003°
• γ: 79.985 ± 0.003°
• Cell volume: 1118.4 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1327
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No