Crystallography Open Database

Information card for entry 1568084

Preview

Coordinates	1568084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H62 N4 O7 S2
Calculated formula	C68 H62 N4 O7 S2
Title of publication	Unveiling upsurge of photogenerated ROS: control of intersystem crossing through tuning aggregation patterns.
Authors of publication	Wang, Junjun; Li, Hao; Zhu, Yicai; Yang, Mingdi; Huang, Jing; Zhu, Xiaojiao; Yu, Zhi-Peng; Lu, Zhou; Zhou, Hongping
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	2
Pages of publication	323 - 330
a	9.0104 ± 0.0004 Å
b	13.7067 ± 0.0005 Å
c	24.3591 ± 0.0009 Å
α	84.789 ± 0.003°
β	81.573 ± 0.003°
γ	89.49 ± 0.003°
Cell volume	2963.6 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0751
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281367 (current)	2023-03-04	cif/ Updating files of 1568084, 1568085 Original log message: Adding full bibliography for 1568084--1568085.cif.	1568084.cif
279837	2022-12-13	cif/ Adding structures of 1568084, 1568085 via cif-deposit CGI script.	1568084.cif