Crystallography Open Database

Information card for entry 7705234

Preview

Coordinates	7705234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 F6 N4 O3 S Ti
Calculated formula	C42 H48 F6 N4 O3 S Ti
Title of publication	Catalytic intramolecular hydroamination of aminoallenes using titanium and tantalum complexes of sterically encumbered chiral sulfonamides.
Authors of publication	Sha, Fanrui; Shimizu, Emily A.; Slocumb, Hannah S.; Towell, Sydney E.; Zhen, Yi; Porter, Hanna Z.; Takase, Michael K.; Johnson, Adam R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	35
Pages of publication	12418 - 12431
a	8.1293 ± 0.0008 Å
b	21.067 ± 0.002 Å
c	24.63 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4218.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257552 (current)	2020-10-06	cif/ Updating files of 7705232, 7705233, 7705234, 7705235, 7705236 Original log message: Adding full bibliography for 7705232--7705236.cif.	7705234.cif
255575	2020-08-22	cif/ Adding structures of 7705232, 7705233, 7705234, 7705235, 7705236 via cif-deposit CGI script.	7705234.cif