Information card for entry 7104846

Structure parameters

• Formula: C60 H56 Br2 N2 Ni O0.5
• Calculated formula: C60 H52.1667 Br2 N2 Ni O0.5
• SMILES: [Ni]1(Br)(Br)[N](=C2C(=[N]1c1c(cc(cc1[C@H](c1ccccc1)C)C)[C@H](c1ccccc1)C)c1cccc3cccc2c13)c1c(cc(cc1[C@H](c1ccccc1)C)C)[C@H](c1ccccc1)C.O1CCCC1
• Title of publication: Chiral anilines: development of C2-symmetric, late-transition metal catalysts for isoselective 2-butene polymerization
• Authors of publication: Cherian, Anna E.; Lobkovsky, Emil B.; Coates, Geoffrey W.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 2566 - 2567
• a: 26.236 ± 0.003 Å
• b: 15.3526 ± 0.0016 Å
• c: 39.579 ± 0.004 Å
• α: 90°
• β: 99.863 ± 0.002°
• γ: 90°
• Cell volume: 15707 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No