Information card for entry 7019080

Structure parameters

• Formula: C28 H34 Zr
• Calculated formula: C28 H34 Zr
• SMILES: [Zr]123456789%10([cH]%11[cH]6[cH]5[cH]4[cH]3[cH]2[cH]1%11)[c]1([cH]7[c]8([c]29[c]%101cccc2)C1CCCCC1)C1CCCCC1
• Title of publication: How big is a Cp? Cycloheptatrienyl zirconium complexes with bulky cyclopentadienyl and indenyl ligands.
• Authors of publication: Glöckner, Andreas; Bauer, Heiko; Maekawa, Miyuki; Bannenberg, Thomas; Daniliuc, Constantin G.; Jones, Peter G.; Sun, Yu; Sitzmann, Helmut; Tamm, Matthias; Walter, Marc D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 6614 - 6624
• a: 13.6123 ± 0.0008 Å
• b: 21.0921 ± 0.0012 Å
• c: 16.3638 ± 0.001 Å
• α: 90°
• β: 106.805 ± 0.006°
• γ: 90°
• Cell volume: 4497.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1137
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No