Crystallography Open Database

Information card for entry 7216186

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Structure parameters

Formula	C32 H24 Cl2 O4 S
Calculated formula	C32 H24 Cl2 O4 S
SMILES	C1(=Cc2c(C=C(C(=O)c3ccc(cc3)Cl)S1)cc1ccccc1c2)C(=O)c1ccc(cc1)Cl.C1COCCO1
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	20.2438 ± 0.0003 Å
b	14.308 ± 0.0002 Å
c	19.1313 ± 0.0003 Å
α	90°
β	105.688 ± 0.001°
γ	90°
Cell volume	5334.92 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0385
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216186.cif
180492	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.	7216186.cif
114634	2014-05-28	cif/ Adding structures of 7216186, 7216187, 7216188 via cif-deposit CGI script.	7216186.cif