Crystallography Open Database

Information card for entry 1558047

Preview

Coordinates	1558047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H35 B F4
Calculated formula	C40 H35 B F4
SMILES	[B](F)(F)(F)[F-].c12ccccc1c1cc3C=Cc4ccccc4[C+](c3cc1C2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	A polycyclic aromatic hydrocarbon diradical with pH-responsive magnetic properties.
Authors of publication	Fu, Xiangyu; Han, Han; Zhang, Di; Yu, Han; He, Qilin; Zhao, Dahui
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	21
Pages of publication	5565 - 5571
a	11.9911 ± 0.0001 Å
b	34.2594 ± 0.0003 Å
c	15.9758 ± 0.0002 Å
α	90°
β	107.614 ± 0.001°
γ	90°
Cell volume	6255.29 ± 0.11 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.2649
Weighted residual factors for all reflections included in the refinement	0.2848
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
256050 (current)	2020-09-06	cif/ Updating files of 1558047 Original log message: Adding full bibliography for 1558047.cif.	1558047.cif
252749	2020-06-05	cif/ Updating files of 1558047 Original log message: Adding full bibliography for 1558047.cif.	1558047.cif
251965	2020-05-12	cif/ Adding structures of 1558047 via cif-deposit CGI script.	1558047.cif