Crystallography Open Database

Information card for entry 1565137

Preview

Coordinates	1565137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 B2 Cl2 N4 O4
Calculated formula	C50 H44 B2 Cl2 N4 O4
SMILES	c12C(=c3[n]4c(cc3)O[B]3([n]5c(=C(c6ccc(Cl)n36)c3c(cc(cc3C)C)C)ccc5O[B]4(c3cccc(c3)OC)n1c(cc2)Cl)c1cccc(c1)OC)c1c(cc(cc1C)C)C
Title of publication	Orthogonally aligned cyclic BODIPY arrays with long-lived triplet excited states as efficient heavy-atom-free photosensitizers
Authors of publication	Zhu, Zhaoyang; Zhang, Xue; Guo, Xing; Wu, Qinghua; Li, Zhongxin; Yu, Changjiang; Hao, Erhong; Jiao, Lijuan; Zhao, Jianzhang
Journal of publication	Chemical Science
Year of publication	2021
a	24.918 ± 0.0013 Å
b	13.8086 ± 0.0006 Å
c	14.4975 ± 0.0005 Å
α	90°
β	114.175 ± 0.003°
γ	90°
Cell volume	4550.9 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300.02 K
Number of distinct elements	6
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	0.0658
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
270530 (current)	2021-11-09	cif/ Adding structures of 1565135, 1565136, 1565137 via cif-deposit CGI script.	1565137.cif