Crystallography Open Database

Information card for entry 1550623

Preview

Coordinates	1550623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H23 Cl2 F20 O3 P
Calculated formula	C37 H23 Cl2 F20 O3 P
SMILES	c12ccccc1C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)OP12(c2ccccc2C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)O1)CC(c1ccccc1)(c1ccccc1)O.C(Cl)Cl
Title of publication	Synthesis and characterization of a pair of O-fac/O-mer 12-P-6 alkyloxaphosphates with a P-O-C-C four-membered ring
Authors of publication	Jiang, Xin-Dong; Toya, Yuya; Matsukawa, Shiro; Kojima, Satoshi; Jimenez-Halla, Jose Oscar Carlos; Shang, Rong; Nakamoto, Masaaki; Yamamoto, Yohsuke
Journal of publication	Chemical Science
Year of publication	2019
a	39.273 ± 0.0006 Å
b	9.553 ± 0.0001 Å
c	26.355 ± 0.0007 Å
α	90°
β	127.505 ± 0.005°
γ	90°
Cell volume	7843.9 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.2003
Weighted residual factors for all reflections included in the refinement	0.2239
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213711 (current)	2019-02-20	cif/ Adding structures of 1550622, 1550623, 1550624, 1550625, 1550626 via cif-deposit CGI script.	1550623.cif