Information card for entry 7019079

Structure parameters

• Formula: C24 H30 Zr
• Calculated formula: C24 H30 Zr
• SMILES: [Zr]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4[cH]5[cH]6%11)[c]1([c]2%10[c]9([c]8([cH]71)C(C)(C)C)cccc2)C(C)(C)C
• 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: 10.0987 ± 0.0004 Å
• b: 14.0383 ± 0.0006 Å
• c: 15.6547 ± 0.001 Å
• α: 66.262 ± 0.006°
• β: 82.216 ± 0.004°
• γ: 84.29 ± 0.004°
• Cell volume: 2010.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections included in the refinement: 0.0307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No