Crystallography Open Database

Information card for entry 7057529

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Coordinates	7057529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O S
Calculated formula	C13 H15 N O S
Title of publication	A thiocoumarin-based colorimetric and ratiometric fluorescent probe for Hg2+ in aqueous solution and its application in live-cell imaging
Authors of publication	Qin, Siyao; Chen, Bo; Huang, Jing; Han, Yifeng
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	15
Pages of publication	12766
a	8.7754 ± 0.0008 Å
b	10.915 ± 0.0009 Å
c	12.9559 ± 0.0011 Å
α	90°
β	96.034 ± 0.009°
γ	90°
Cell volume	1234.09 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
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	0.0746
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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