Crystallography Open Database

Information card for entry 1556852

Preview

Coordinates	1556852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N2 O S3
Calculated formula	C21 H24 N2 O S3
SMILES	C1OCCSCCN(CCSC1)c1ccc(cc1)c1sc2ccccc2n1
Title of publication	Mechanistic insights into heavy metal ion sensing by NOS<sub>2</sub>-macrocyclic fluorosensors via the structure-function relationship: influences of fluorophores, solvents and anions.
Authors of publication	Lee, Eunji; Ju, Huiyeong; Park, In-Hyeok; Park, Sunhong; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
Journal of publication	The Analyst
Year of publication	2020
Journal volume	145
Journal issue	5
Pages of publication	1667 - 1676
a	11.4995 ± 0.0019 Å
b	13.626 ± 0.002 Å
c	14.631 ± 0.003 Å
α	79.476 ± 0.004°
β	69.652 ± 0.004°
γ	70.613 ± 0.003°
Cell volume	2021.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1852
Residual factor for significantly intense reflections	0.1091
Weighted residual factors for significantly intense reflections	0.2266
Weighted residual factors for all reflections included in the refinement	0.2666
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1556852.cif
248793	2020-03-05	cif/ Updating files of 1556851, 1556852, 1556853, 1556854, 1556855, 1556856 Original log message: Adding full bibliography for 1556851--1556856.cif.	1556852.cif
246317	2019-12-31	cif/ Adding structures of 1556851, 1556852, 1556853, 1556854, 1556855, 1556856 via cif-deposit CGI script.	1556852.cif