Information card for entry 4337654

Structure parameters

• Formula: C79.18 H80 Cl N3 O11.8 Zr3
• Calculated formula: C79.168 H80 Cl N3 O11.792 Zr3
• Title of publication: Zirconium(IV) Metallocavitands As Blue-Emitting Materials.
• Authors of publication: Iden, Hassan; Bi, Wenhua; Morin, Jean-François; Fontaine, Frédéric-Georges
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 2883 - 2891
• a: 14.372 ± 0.002 Å
• b: 15.973 ± 0.002 Å
• c: 19.995 ± 0.003 Å
• α: 70.543 ± 0.009°
• β: 77.67 ± 0.009°
• γ: 63.506 ± 0.008°
• Cell volume: 3862 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No