Crystallography Open Database

Information card for entry 7214690

Preview

Coordinates	7214690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 F6 O4
Calculated formula	C23 H18 F6 O4
SMILES	c1(ccc(cc1)O)C(c1ccc(cc1)O)(C(F)(F)F)C(F)(F)F.C1(=O)C=C(C(=O)C=C1C)C
Title of publication	Solid-state visible molecular recognition system of bisphenol A and its derivatives by solid co-grinding crystallization with benzoquinone
Authors of publication	Iwase, Noriaki; Kobayashi, Yuhei; Kinuta, Takafumi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	24
Pages of publication	8599
a	11.1508 ± 0.0007 Å
b	7.3171 ± 0.0005 Å
c	24.5176 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2000.4 ± 0.2 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
180477 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/46.	7214690.cif
110946	2014-04-20	cif/ Adding structures of 7214688, 7214689, 7214690, 7214691 via cif-deposit CGI script.	7214690.cif