Crystallography Open Database

Information card for entry 1572140

Preview

Coordinates	1572140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H34 N2 S
Calculated formula	C48 H34 N2 S
SMILES	s1c2ccc(c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c2c1ccc(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c2
Title of publication	Sulfur oxidation states manipulate excited state electronic configurations for constructing highly efficient organic type I photosensitizers.
Authors of publication	Gong, Jianye; Wang, Xiaopeng; Zhang, Weijing; Wu, Yifan; Li, Kai; Sha, Renmanduhu; Liu, Lingxiu; Li, Chunbin; Feng, Lina; Jiang, Guoyu; Wang, Jianguo; Tang, Ben Zhong
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	32
Pages of publication	13001 - 13010
a	14.2638 ± 0.001 Å
b	17.9124 ± 0.0012 Å
c	14.1231 ± 0.001 Å
α	90°
β	105.354 ± 0.008°
γ	90°
Cell volume	3479.6 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
294462 (current)	2024-09-06	cif/ Updating files of 1572140, 1572141, 1572142 Original log message: Adding full bibliography for 1572140--1572142.cif.	1572140.cif
293448	2024-07-18	cif/ Adding structures of 1572140, 1572141, 1572142 via cif-deposit CGI script.	1572140.cif