Information card for entry 7114432

Structure parameters

• Formula: C53 H54 N2 Zr2
• Calculated formula: C53 H54 N2 Zr2
• SMILES: [Zr]12345([N]67[Zr]89%10%11([N]%121[C]8(=[CH]9[CH]%10=[CH]%11%12)C([C]57=[CH]3[CH]2=[CH]46)(C)C)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Titanium and zirconium complexes supported by dipyrrolide ligandsElectronic supplementary information (ESI) available: Full experimental, NMR and analytical data. See http://www.rsc.org/suppdata/cc/b2/b208751k/
• Authors of publication: Novak, Andrew; Blake, Alexander J.; Wilson, Claire; Love, Jason B.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2796
• a: 18.8621 ± 0.0013 Å
• b: 11.2299 ± 0.0008 Å
• c: 20.6506 ± 0.0014 Å
• α: 90°
• β: 96.096 ± 0.002°
• γ: 90°
• Cell volume: 4349.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No