Crystallography Open Database

Information card for entry 1565784

Preview

Coordinates	1565784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C133 H108 N4 O8 Ti2
Calculated formula	C133 H108 N4 O8 Ti2
SMILES	[Ti]1234(Oc5c(c6ccccc6)cccc5c5c(O1)c(ccc5)c1ccc(cc1)c1c5O[Ti]67(Oc8c(c5ccc1)cccc8c1ccccc1)(Oc1c(c5ccc(c8c(c(c9c(c(c%10ccccc%10)ccc9)O2)ccc8)O3)cc5)cccc1c1c(O6)c(ccc1)c1ccccc1)[NH2][C@H](c1ccccc1)[C@H]([NH2]7)c1ccccc1)[NH2][C@H](c1ccccc1)[C@H]([NH2]4)c1ccccc1.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Evaluation of the stereoselectivity for titanium(IV)-based coordination entities induced by the enantiopure diphenylethene-1,2-diamine ligand
Authors of publication	Macker, Emilie; Barloy, Laurent; Chaumont, Alain; Kyritsakas, Nathalie; Vincent, Bruno; Henry, Marc; Mobian, Pierre
Journal of publication	Inorganica Chimica Acta
Year of publication	2019
Journal volume	498
Pages of publication	119119
a	20.1956 ± 0.0011 Å
b	26.3701 ± 0.0015 Å
c	21.0982 ± 0.0009 Å
α	90°
β	102.927 ± 0.002°
γ	90°
Cell volume	10951.3 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2037
Residual factor for significantly intense reflections	0.0957
Weighted residual factors for significantly intense reflections	0.2326
Weighted residual factors for all reflections included in the refinement	0.2683
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271470 (current)	2021-12-16	cif/ Adding structures of 1565784, 1565785 via cif-deposit CGI script.	1565784.cif