Crystallography Open Database

Information card for entry 1554774

Preview

Coordinates	1554774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 Cl3 N P Ti
Calculated formula	C16 H19 Cl3 N P Ti
SMILES	N(P(c1ccccc1)c1ccccc1)(C(C)(C)C)[Ti](Cl)(Cl)Cl
Title of publication	Allylic aminations with hindered secondary amine nucleophiles catalyzed by heterobimetallic Pd-Ti complexes.
Authors of publication	Walker, Whitney K.; Anderson, Diana L.; Stokes, Ryjul W.; Smith, Stacey J.; Michaelis, David J.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	752 - 755
a	8.8951 ± 0.0003 Å
b	9.2936 ± 0.0003 Å
c	13.0036 ± 0.0004 Å
α	79.226 ± 0.0012°
β	76.069 ± 0.0013°
γ	64.74 ± 0.0011°
Cell volume	939.24 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
238112 (current)	2019-11-24	cif/ Adding structures of 1554774 via cif-deposit CGI script.	1554774.cif