Crystallography Open Database

Information card for entry 7216188

Preview

Coordinates	7216188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H16 Cl2 O2 S
Calculated formula	C28 H16 Cl2 O2 S
SMILES	C1(=Cc2c(C=C(C(=O)c3ccc(cc3)Cl)S1)cc1ccccc1c2)C(=O)c1ccc(cc1)Cl
Title of publication	2,7-di-p-Chlorobenzoylnaphtho[2?3?-4 : 5]thiepin: a conformationally flexible new host molecule showing solvatochromic effects
Authors of publication	Ballie, Laura; Farrugia, Louis J.; MacNicol, David D.; MacSween, Ross
Journal of publication	CrystEngComm
Year of publication	2004
Journal volume	6
Journal issue	58
Pages of publication	326
a	13.991 ± 0.0013 Å
b	10.2442 ± 0.0008 Å
c	15.5461 ± 0.0013 Å
α	90°
β	99.564 ± 0.003°
γ	90°
Cell volume	2197.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation probe	x-ray
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
180492 (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 7/21/61.	7216188.cif
114634	2014-05-28	cif/ Adding structures of 7216186, 7216187, 7216188 via cif-deposit CGI script.	7216188.cif