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Information card for entry 4065666
Preview
Coordinates | 4065666.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C47 H55 N Ti |
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Calculated formula | C47 H55 N Ti |
SMILES | [Ti]123456789(NCC(CC=C)(c%10ccccc%10)c%10ccccc%10)([C]%10([CH]1=[CH]2[CH]3=[CH]4%10)=[C]15C2CC3CC(CC1C3)C2)[c]1([cH]9[cH]8[cH]7[cH]61)C1C2CC3CC1CC(C2)C3 |
Title of publication | Bis(η5:η1-pentafulvene)titanium Complexes: Catalysts for Intramolecular Alkene Hydroamination and Reagents for Selective Reactions with N−H Acidic Substrates† |
Authors of publication | Janssen, Thomas; Severin, René; Diekmann, Mira; Friedemann, Marion; Haase, Detlev; Saak, Wolfgang; Doye, Sven; Beckhaus, Rüdiger |
Journal of publication | Organometallics |
Year of publication | 2010 |
Journal volume | 29 |
Journal issue | 7 |
Pages of publication | 1806 |
a | 10.3527 ± 0.0005 Å |
b | 12.7086 ± 0.0006 Å |
c | 15.6582 ± 0.0007 Å |
α | 73.898 ± 0.003° |
β | 82.947 ± 0.003° |
γ | 66.625 ± 0.003° |
Cell volume | 1816.67 ± 0.16 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.09 |
Residual factor for significantly intense reflections | 0.0544 |
Weighted residual factors for significantly intense reflections | 0.1306 |
Weighted residual factors for all reflections included in the refinement | 0.1499 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.