Information card for entry 1545513

Structure parameters

• Formula: C49 H62 N4 O Ti
• Calculated formula: C49 H62 N4 O Ti
• SMILES: [Ti]123(=O)N(c4ccccc4[N]1=CC=[N]2c1ccccc1N3c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C.c1ccccc1.CCCCC
• 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: 13.1179 ± 0.0008 Å
• b: 13.2082 ± 0.0008 Å
• c: 13.7748 ± 0.0008 Å
• α: 105.738 ± 0.003°
• β: 99.727 ± 0.003°
• γ: 98.022 ± 0.003°
• Cell volume: 2220.5 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No