Crystallography Open Database

Information card for entry 7062763

Preview

Coordinates	7062763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Hg2 I4 N2 S5
Calculated formula	C29 H32 Hg2 I4 N2 S5
SMILES	[Hg]1(I)(I)[S]2Cc3cccc(c3)C[S]3[Hg](I)(I)[S](CCN(CC[S]1CC2)c1ccc(cc1)c1nc2c(s1)cccc2)CC3
Title of publication	A benzothiazole-coupled NS4-donor macrocycle and its complexation-based dual-channel sensing for Hg2+: the influence of anions and structure–function relationship
Authors of publication	Lee, Yelim; Kim, Joon Rae; Lee, Eunji
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	43
Pages of publication	19897 - 19905
a	8.6176 ± 0.0002 Å
b	19.1568 ± 0.0004 Å
c	22.9808 ± 0.0004 Å
α	90°
β	94.721 ± 0.001°
γ	90°
Cell volume	3780.93 ± 0.14 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
288834 (current)	2024-01-06	cif/ Updating files of 7062762, 7062763 Original log message: Adding full bibliography for 7062762--7062763.cif.	7062763.cif
286567	2023-09-28	cif/ Adding structures of 7062762, 7062763 via cif-deposit CGI script.	7062763.cif