Crystallography Open Database

Information card for entry 7239882

Preview

Coordinates	7239882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 B2 F4 N4
Calculated formula	C24 H16 B2 F4 N4
Title of publication	Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.
Authors of publication	Mangham, Barry; Hanson-Heine, Magnus W D; Davies, E. Stephen; Wriglesworth, Alisdair; George, Michael W.; Lewis, William; Kays, Deborah L.; McMaster, Jonathan; Besley, Nicholas A.; Champness, Neil R.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	8
Pages of publication	4429 - 4438
a	19.818 ± 0.014 Å
b	10.284 ± 0.005 Å
c	12.947 ± 0.006 Å
α	90°
β	130.539 ± 0.007°
γ	90°
Cell volume	2005 ± 2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
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	0.0813
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
249052 (current)	2020-03-05	cif/ Updating files of 7239881, 7239882, 7239883 Original log message: Adding full bibliography for 7239881--7239883.cif.	7239882.cif
247908	2020-02-06	cif/ Adding structures of 7239881, 7239882, 7239883 via cif-deposit CGI script.	7239882.cif