Information card for entry 7203961

Structure parameters

• Formula: C54 H36 Cl4 N10 O12 Zn2
• Calculated formula: C27 H18 Cl2 N5 O6 Zn0.5
• Title of publication: A new octupolar material for quadratic nonlinear optics: tris(2,2'-bipyridyl)Zn(ii) tetrakis(2-chloro-4-nitrophenolate)Zn(ii)
• Authors of publication: Evans, Cara C.; Masse, René; Nicoud, Jean-François; Bagieu-Beucher, Muriel
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1419
• a: 17.776 ± 0.005 Å
• b: 18.613 ± 0.009 Å
• c: 10.124 ± 0.003 Å
• α: 90°
• β: 123.51 ± 0.03°
• γ: 90°
• Cell volume: 2793 ± 2 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections: 1.436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.44
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No