Crystallography Open Database

Information card for entry 7209797

7209796 << 7209797 >> 7209798

Preview

Coordinates	7209797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H5 Cl N2 S
Calculated formula	C4 H5 Cl N2 S
SMILES	c1(=S)[nH]ccc[nH+]1.[Cl-]
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	8.0166 ± 0.001 Å
b	12.9113 ± 0.0009 Å
c	6.5423 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	677.16 ± 0.11 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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