Crystallography Open Database

Information card for entry 1550622

Preview

Coordinates	1550622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H21 F20 O3 P
Calculated formula	C36 H21 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
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	9.973 ± 0.0002 Å
b	10.483 ± 0.0002 Å
c	19.394 ± 0.0005 Å
α	88.696 ± 0.001°
β	79.354 ± 0.001°
γ	62.57 ± 0.001°
Cell volume	1764.13 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.0935
Weighted residual factors for significantly intense reflections	0.2444
Weighted residual factors for all reflections included in the refinement	0.2661
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1550622.cif