Information card for entry 4072459

Structure parameters

• Formula: C39 H52 Zr
• Calculated formula: C39 H52 Zr
• SMILES: [Zr]123456789([c]%10([c]%111cc1c(C(CCC1(C)C)(C)C)c[c]2%11[c]13[c]4%10cc2c(c1)C(CCC2(C)C)(C)C)C(C)(C)[c]15[cH]6[cH]7[cH]8[cH]91)(C)C
• Title of publication: Diffuse Diffraction from Parallel/Antiparallel Metallocene Pillars
• Authors of publication: Irwin, Levi J.; Zeits, Paul D.; Reibenspies, Joseph H.; Miller, Stephen A.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 1129
• a: 29.75 ± 0.006 Å
• b: 14.98 ± 0.003 Å
• c: 7.3554 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3278 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No