Crystallography Open Database

Information card for entry 1570409

Preview

Coordinates	1570409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H20 Cl4 O7 S8
Calculated formula	C40 H20 Cl4 O7 S8
SMILES	c12c3c4cc(c1c1c5c6c(cc(c5c2c(Cl)cc3C(=O)OC4=O)Cl)C(=O)OC(=O)c6cc1Cl)Cl.C1(SC=CS1)=C1SC=CS1.O1CCCC1.C1(SC=CS1)=C1SC=CS1
Title of publication	NIR-II photothermal conversion and imaging based on a cocrystal containing twisted components.
Authors of publication	Li, Tao; Liu, Jia-Chuan; Liu, En-Ping; Liu, Bai-Tong; Wang, Jing-Yu; Liao, Pei-Yu; Jia, Jian-Hua; Feng, Yuanning; Tong, Ming-Liang
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	5
Pages of publication	1692 - 1699
a	17.9065 ± 0.0003 Å
b	15.4002 ± 0.0003 Å
c	7.3943 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2039.08 ± 0.06 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1774
Weighted residual factors for all reflections included in the refinement	0.1827
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289400 (current)	2024-02-04	cif/ Updating files of 1570409, 1570410 Original log message: Adding full bibliography for 1570409--1570410.cif.	1570409.cif
287847	2023-11-29	cif/ Adding structures of 1570409, 1570410 via cif-deposit CGI script.	1570409.cif