Information card for entry 1558270

Structure parameters

• Formula: C70.98 H100.97 Fe2 N4 O7.98 Ti2
• Calculated formula: C70.916 H100.82 Fe2 N4 O7.96 Ti2
• Title of publication: Redox-switchable ring-opening polymerization by tridentate ONN-type titanium and zirconium catalysts
• Authors of publication: Doerr, Alicia M.; Burroughs, Justin M.; Legaux, Nicholas M.; Long, Brian K.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 6501 - 6510
• a: 22.6283 ± 0.0013 Å
• b: 8.7736 ± 0.0005 Å
• c: 18.5643 ± 0.001 Å
• α: 90°
• β: 105.17 ± 0.002°
• γ: 90°
• Cell volume: 3557.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No