Information card for entry 7032574

Structure parameters

• Formula: C20 H22 Zr
• Calculated formula: C20 H22 Zr
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]6[cH]7[cH]1[Zr]189%10234567[c]2([cH]1[cH]8[c]19[c]%102cccc1)C(C)(C)C
• Title of publication: How big is a Cp? Novel cycloheptatrienyl zirconium complexes with tri-, tetra- and pentasubstituted cyclopentadienyl ligands.
• Authors of publication: Bauer, Heiko; Glöckner, Andreas; Tagne Kuate, Alain C.; Schäfer, Sebastian; Sun, Yu; Freytag, Matthias; Tamm, Matthias; Walter, Marc D.; Sitzmann, Helmut
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 42
• Pages of publication: 15818 - 15828
• a: 12.2202 ± 0.0002 Å
• b: 11.4037 ± 0.0002 Å
• c: 11.7719 ± 0.0002 Å
• α: 90°
• β: 100.431 ± 0.002°
• γ: 90°
• Cell volume: 1613.37 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.022
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No