Crystallography Open Database

Information card for entry 2006987

2006986 << 2006987 >> 2006988

Preview

Structure parameters

Formula	C12 H6 Cl2 S2
Calculated formula	C12 H6 Cl2 S2
SMILES	S1c2c(Sc3ccc(Cl)cc13)cc(Cl)cc2
Title of publication	2,7-Dichlorothianthrene
Authors of publication	Chang, Ning-Leh; Thomas, Stewart N.; Lynch, Vincent M.; Simonsen, Stanley H.
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	2
Pages of publication	266 - 267
a	21.311 ± 0.004 Å
b	3.908 ± 0.0008 Å
c	27.581 ± 0.006 Å
α	90°
β	97.49 ± 0.03°
γ	90°
Cell volume	2277.4 ± 0.8 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.032
Weighted residual factors for all reflections	0.085
Weighted residual factors for significantly intense reflections	0.081
Goodness-of-fit parameter for all reflections	1.05
Goodness-of-fit parameter for significantly intense reflections	1.112
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2006987.html