Crystallography Open Database

Information card for entry 1568621

Preview

Coordinates	1568621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H22 B Br2 Cl3
Calculated formula	C37 H22 B Br2 Cl3
SMILES	BrC1B2c3c4c(cccc4c(c4cccc(C=1c1ccccc1)c34)c1ccccc1)C(=C2c1ccccc1)Br.ClC(Cl)Cl
Title of publication	Fully-fused boron-doped olympicenes: modular synthesis, tunable optoelectronic properties, and one-electron reduction.
Authors of publication	Guo, Jing; Zhang, Kaihua; Wang, Yanpei; Wei, Haipeng; Xiao, Wang; Yang, Kun; Zeng, Zebing
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	15
Pages of publication	4158 - 4165
a	9.6748 ± 0.0003 Å
b	10.1293 ± 0.0004 Å
c	17.5132 ± 0.0006 Å
α	97.089 ± 0.003°
β	94.219 ± 0.003°
γ	117.91 ± 0.003°
Cell volume	1488.08 ± 0.1 Å³
Cell temperature	99.98 ± 0.11 K
Ambient diffraction temperature	99.98 ± 0.11 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	0.0704
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1779
Weighted residual factors for all reflections included in the refinement	0.1916
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283183 (current)	2023-05-05	cif/ Updating files of 1568620, 1568621 Original log message: Adding full bibliography for 1568620--1568621.cif.	1568621.cif
281712	2023-03-08	cif/ Adding structures of 1568620, 1568621 via cif-deposit CGI script.	1568621.cif