Information card for entry 7019081

Structure parameters

• Formula: C27 H38
• Calculated formula: C27 H38
• SMILES: C1(C=C(c2ccccc12)C1CCCCC1)(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: 11.5611 ± 0.0004 Å
• b: 13.3654 ± 0.0004 Å
• c: 13.8835 ± 0.0004 Å
• α: 90°
• β: 96.061 ± 0.002°
• γ: 90°
• Cell volume: 2133.27 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No