Information card for entry 1545512

Structure parameters

• Formula: C46 H55 N4 P Ti
• Calculated formula: C46 H55 N4 P Ti
• SMILES: [Ti]123([P](C)(C)c4ccccc4)N(c4c(cccc4C(C)C)C(C)C)c4ccccc4N1C=CN2c1ccccc1N3c1c(cccc1C(C)C)C(C)C
• Title of publication: Redox non-innocence permits catalytic nitrene carbonylation by (dadi)TiNAd (Ad = adamantyl)
• Authors of publication: Heins, Spencer P.; Wolczanski, Peter T.; Cundari, Thomas R.; MacMillan, Samantha N.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3410
• a: 18.3497 ± 0.0006 Å
• b: 10.3436 ± 0.0003 Å
• c: 25.5974 ± 0.0008 Å
• α: 90°
• β: 108.022 ± 0.002°
• γ: 90°
• Cell volume: 4620.1 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0672
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No