Crystallography Open Database

Information card for entry 7042365

Preview

Coordinates	7042365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.5 H48.5 B Co F4 N14.5 O
Calculated formula	C61.5 H48.5 B Co F4 N14.5 O
SMILES	O=CN(C)C.O.c1ccccc1Cn1n[n]2c(c1)c1cccc3c1n1c4c3cccc4c3cn(n[n]3[Co]3421[n]1nn(Cc2ccccc2)cc1c1cccc2c1n3c1c2cccc1c1cn(n[n]41)Cc1ccccc1)Cc1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Tuneable reversible redox of cobalt(iii) carbazole complexes.
Authors of publication	Bennington, Michael S.; Feltham, Humphrey L. C.; Buxton, Zoë J; White, Nicholas G.; Brooker, Sally
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	14
Pages of publication	4696 - 4710
a	17.3437 ± 0.0003 Å
b	24.7996 ± 0.0004 Å
c	26.5881 ± 0.0005 Å
α	90°
β	107.976 ± 0.002°
γ	90°
Cell volume	10877.8 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0696
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for all reflections	0.1517
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	0.9564
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7042365.cif
196451	2017-05-06	cif/ Updating files of 7042363, 7042364, 7042365, 7042366 Original log message: Adding full bibliography for 7042363--7042366.cif.	7042365.cif
194079	2017-03-08	cif/ Adding structures of 7042363, 7042364, 7042365, 7042366 via cif-deposit CGI script.	7042365.cif