Crystallography Open Database

Information card for entry 4350719

Preview

Coordinates	4350719.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cwmwm03
Formula	C19 H18 Cl2 Fe N3 O2 S
Calculated formula	C19 H18 Cl2 Fe N3 O2 S
SMILES	[Fe]123(Cl)(Cl)OS(=O)c4c(C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)cccc4
Title of publication	Sulfinato iron(III) complex for electrocatalytic proton reduction.
Authors of publication	Cavell, Andrew C.; Hartley, Carolyn L.; Liu, Dan; Tribble, Connor S.; McNamara, William R.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	7
Pages of publication	3325 - 3330
a	14.1819 ± 0.0015 Å
b	14.1819 ± 0.0015 Å
c	10.816 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2175.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
239995 (current)	2019-11-25	cif/ Adding structures of 4350719 via cif-deposit CGI script.	4350719.cif