Crystallography Open Database

Information card for entry 7239881

Preview

Coordinates	7239881.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	6.0437 ± 0.0003 Å
b	11.6835 ± 0.0006 Å
c	14.5203 ± 0.001 Å
α	90°
β	96.343 ± 0.007°
γ	90°
Cell volume	1019.02 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0367
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 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.	7239881.cif
247908	2020-02-06	cif/ Adding structures of 7239881, 7239882, 7239883 via cif-deposit CGI script.	7239881.cif