Crystallography Open Database

Information card for entry 7209796

7209795 << 7209796 >> 7209797

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Coordinates	7209796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H4 N2 S
Calculated formula	C4 H4 N2 S
SMILES	n1c(=S)[nH]ccc1
Title of publication	The impact of the anion size on the crystal packing in 2-mercaptopyrimidine halides; isostructurality and polymorphism
Authors of publication	Owczarzak, Anita M.; Kourkoumelis, Nikolaos; Hadjikakou, Sotiris K.; Kubicki, Maciej
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	18
Pages of publication	3607
a	4.128 ± 0.0004 Å
b	29.664 ± 0.003 Å
c	8.02 ± 0.0007 Å
α	90°
β	101.296 ± 0.009°
γ	90°
Cell volume	963.05 ± 0.16 Å³
Cell temperature	130 ± 1 K
Ambient diffraction temperature	130 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.2012
Weighted residual factors for all reflections included in the refinement	0.2028
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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