Information card for entry 7203963

Structure parameters

• Formula: C12 H16 Cl2 N2 O11 Zn
• Calculated formula: C12 H15.5 Cl2 N2 O11 Zn
• SMILES: [Zn](Oc1c(Cl)cc(N(=O)=O)cc1)Oc1c(Cl)cc(N(=O)=O)cc1.O.O.O.O.O
• 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: 13.1589 ± 0.0006 Å
• b: 13.3044 ± 0.0009 Å
• c: 11.9989 ± 0.0008 Å
• α: 94.1 ± 1°
• β: 115 ± 1°
• γ: 91.107 ± 0.003°
• Cell volume: 1896 ± 16 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections: 1.983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.98
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No