Crystallography Open Database

Information card for entry 4032757

Preview

Coordinates	4032757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 N2 S
Calculated formula	C24 H14 N2 S
SMILES	s1c(nc2c1cccc2)C(=C\c1c2ccccc2cc2ccccc12)/C#N
Title of publication	A Series of Fluorescent and Colorimetric Chemodosimeters for Selective Recognition of Cyanide Based on the FRET Mechanism.
Authors of publication	Hua, Ying-Xi; Shao, Yongliang; Wang, Ya-Wen; Peng, Yu
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	12
Pages of publication	6259 - 6267
a	12.0615 ± 0.0005 Å
b	13.9829 ± 0.0005 Å
c	11.3318 ± 0.0005 Å
α	90°
β	111.927 ± 0.005°
γ	90°
Cell volume	1772.91 ± 0.14 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.065
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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