Crystallography Open Database

Information card for entry 7241133

Preview

Coordinates	7241133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 Cl2 F3 Fe N4 O3 S
Calculated formula	C12 H18 Cl2 F3 Fe N4 O3 S
SMILES	[Fe]123(Cl)(Cl)[n]4c5C[NH]2CC[NH]3CC[NH]1Cc4ccc5.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Functionalized pyridine in pyclen-based iron(iii) complexes: evaluation of fundamental properties
Authors of publication	Mekhail, Magy A.; Pota, Kristof; Schwartz, Timothy M.; Green, Kayla N.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	52
Pages of publication	31165 - 31170
a	10.5619 ± 0.0005 Å
b	7.106 ± 0.0003 Å
c	25.1299 ± 0.0012 Å
α	90°
β	101.338 ± 0.001°
γ	90°
Cell volume	1849.26 ± 0.15 Å³
Cell temperature	100.06 K
Ambient diffraction temperature	100.06 K
Number of distinct elements	8
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	0.0221
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	1.0685
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
258042 (current)	2020-10-06	cif/ Updating files of 7241133, 7241134, 7241135, 7241136, 7241137, 7241138 Original log message: Adding full bibliography for 7241133--7241138.cif.	7241133.cif
255685	2020-08-27	cif/ Adding structures of 7241133, 7241134, 7241135, 7241136, 7241137, 7241138 via cif-deposit CGI script.	7241133.cif