Crystallography Open Database

Information card for entry 1565136

Preview

Coordinates	1565136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H66 B3 Cl3 N6 O6
Calculated formula	C75 H66 B3 Cl3 N6 O6
SMILES	Clc1n2c(C(=c3[n]4c(O[B]5([n]6c(O[B]7([n]8c(=C(c9n7c(Cl)cc9)c7c(cc(cc7C)C)C)ccc8O[B]24c2cc(OC)ccc2)c2cccc(c2)OC)ccc6=C(c2n5c(Cl)cc2)c2c(C)cc(cc2C)C)c2cc(OC)ccc2)cc3)c2c(cc(cc2C)C)C)cc1
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	15.79 ± 0.03 Å
b	18.68 ± 0.03 Å
c	25.84 ± 0.05 Å
α	90°
β	93.04 ± 0.16°
γ	90°
Cell volume	7611 ± 2 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 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	0.1956
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.2238
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	1565136.cif