Crystallography Open Database

Information card for entry 2022061

2022060 << 2022061 >> 2022062

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Coordinates	2022061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 O S
Calculated formula	C9 H6 O S
SMILES	S=c1oc2c(cc1)cccc2
Title of publication	TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Authors of publication	Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2020
Journal volume	76
Journal issue	3
a	4.0515 ± 0.0002 Å
b	10.1749 ± 0.0007 Å
c	17.6519 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	727.67 ± 0.07 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	0.9945
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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