Crystallography Open Database

Information card for entry 1552159

Preview

Coordinates	1552159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H37 P3 Ti
Calculated formula	C22 H37 P3 Ti
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Ti]167892345([cH]2[cH]1[cH]6[cH]7[cH]82)P(C(C)(C)C)P(C(C)(C)C)P9C(C)(C)C
Title of publication	A selective route to aryl-triphosphiranes and their titanocene-induced fragmentation
Authors of publication	Schumann, André; Reiß, Fabian; Jiao, Haijun; Rabeah, Jabor; Siewert, Jan-Erik; Krummenacher, Ivo; Braunschweig, Holger; Hering-Junghans, Christian
Journal of publication	Chemical Science
Year of publication	2019
a	10.8329 ± 0.0005 Å
b	11.8131 ± 0.0005 Å
c	17.8655 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2286.25 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0332
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0683
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
217441 (current)	2019-08-07	cif/ Adding structures of 1552158, 1552159, 1552160, 1552161, 1552162 via cif-deposit CGI script.	1552159.cif