Information card for entry 4337653

Structure parameters

• Formula: C34 H34 Cl N3 O11 Zr3
• Calculated formula: C34 H34 Cl N3 O11 Zr3
• SMILES: [Zr]12345678([O]9[Zr]%10%11%12%13%14%15([OH]1)([Zr]1%16%17%189([OH]%10)([OH]2)([O]=C(O%11)c2ccncc2)(OC(=[O]3)c2ccncc2)[cH]2[cH]1[cH]%16[cH]%18[cH]%172)(OC(c1ccncc1)=[O]4)[cH]1[cH]%14[cH]%15[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]8[cH]71.OC.[Cl-]
• 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: 21.2976 ± 0.0005 Å
• b: 16.0636 ± 0.0004 Å
• c: 14.5906 ± 0.0004 Å
• α: 90°
• β: 108.472 ± 0.001°
• γ: 90°
• Cell volume: 4734.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No