Crystallography Open Database

Information card for entry 7239883

Preview

Coordinates	7239883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33.5 H22 B3 Cl F6 N6
Calculated formula	C33.498 H21.996 B3 Cl0.996 F6 N6
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	20.5 ± 0.02 Å
b	20.4 ± 0.02 Å
c	8.11 ± 0.008 Å
α	90°
β	95.68°
γ	90°
Cell volume	3375 ± 6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.1635
Residual factor for significantly intense reflections	0.1329
Weighted residual factors for significantly intense reflections	0.3379
Weighted residual factors for all reflections included in the refinement	0.373
Goodness-of-fit parameter for all reflections included in the refinement	1.304
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	7239883.cif
247908	2020-02-06	cif/ Adding structures of 7239881, 7239882, 7239883 via cif-deposit CGI script.	7239883.cif