Information card for entry 7203962

Structure parameters

• Formula: C32 H22 Cl2 N6 O6 Zn
• Calculated formula: C32 H22 Cl2 N6 O6 Zn
• SMILES: [Zn]12(Oc3c(Cl)cc(N(=O)=O)cc3)(Oc3c(Cl)cc(N(=O)=O)cc3)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1
• 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: 11.2655 ± 0.0006 Å
• b: 16.7247 ± 0.0008 Å
• c: 9.6229 ± 0.0004 Å
• α: 94.18 ± 0.003°
• β: 109 ± 1°
• γ: 106.026 ± 0.003°
• Cell volume: 1621 ± 12 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: 0.0314
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections: 2.99
• Goodness-of-fit parameter for all reflections included in the refinement: 2.99
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No