Information card for entry 7227216

Structure parameters

• Formula: C12 H16 Cl2 N2 O2
• Calculated formula: C12 H16 Cl2 N2 O2
• Title of publication: Experimental and theoretical second harmonic generation and photoluminescence from the pseudo-centrosymmetric dihydrochloride salt dihydrate of trans-1,2-bis(4-pyridyl)ethene
• Authors of publication: Valdo, Ana Karoline Silva Mendanha; da Silva, Cameron Capeletti; Maia, Lauro June Queiroz; Sarotti, Ariel M.; Martins, Felipe T.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 346
• a: 4.7532 ± 0.0001 Å
• b: 8.1538 ± 0.0002 Å
• c: 10.0237 ± 0.0002 Å
• α: 113.997 ± 0.001°
• β: 91.275 ± 0.001°
• γ: 90.003 ± 0.001°
• Cell volume: 354.801 ± 0.014 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No