Information card for entry 4072460

Structure parameters

• Formula: C52 H62 Cl2 Zr
• Calculated formula: C52 H62 Cl2 Zr
• SMILES: [Zr]123456789([c]%10([c]%111[c]2(cc1c(c%11)C(CCC1(C)C)(C)C)[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)(Cc1ccccc1)Cc1ccccc1.ClCCl
• 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: 16.6127 ± 0.0015 Å
• b: 11.2422 ± 0.001 Å
• c: 23.855 ± 0.002 Å
• α: 90°
• β: 105.807 ± 0.002°
• γ: 90°
• Cell volume: 4286.8 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No