Information card for entry 7106151

Structure parameters

• Formula: C30 H36 Cr Zr
• Calculated formula: C30 H36 Cr Zr
• SMILES: [Cr]123456789%10%11[c]%12([Zr]%13%14%15%16%17%18%19%20([cH]%21[cH]%13[c]%17([cH]%18[cH]%14%21)C(C)(C)C)([c]%134[cH]5[cH]6[cH]7[cH]9[cH]%11%13)[cH]4[cH]%19[c]%20([cH]%16[cH]%154)C(C)(C)C)[cH]1[cH]2[cH]3[cH]8[cH]%10%12
• Title of publication: Heteroleptic [1]Zirconametalloarenophanes: Potential Precursors to Metal-enriched Metallopolymers
• Authors of publication: Holger Braunschweig; Maria Friedrich; Thomas Kupfer; Krzysztof Radacki
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3998
• a: 16.329 ± 0.003 Å
• b: 19.239 ± 0.003 Å
• c: 7.396 ± 0.0012 Å
• α: 90°
• β: 97.846 ± 0.007°
• γ: 90°
• Cell volume: 2301.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No