Crystallography Open Database

Information card for entry 1556851

Preview

Coordinates	1556851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N O S2
Calculated formula	C29 H31 N O S2
SMILES	N1(CCSCCOCCSCC1)c1ccc(cc1)Cc1c2ccccc2cc2ccccc12
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	5.512 ± 0.0003 Å
b	27.2877 ± 0.0014 Å
c	16.0208 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2409.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.07
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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