Crystallography Open Database

Information card for entry 7133368

Preview

Coordinates	7133368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 Fe2 N4 S4
Calculated formula	C40 H36 Fe2 N4 S4
Title of publication	Modulation of Fe-Fe distance and spin in diiron complexes using tetradentate ligands with different flanking donors.
Authors of publication	Spielvogel, Kyle D.; Campbell, Emily J.; Chowdhury, Sabyasachi Roy; Benner, Florian; Demir, Selvan; Hatzis, Gillian P.; Petras, Hayley R.; Sembukuttiarachchige, Dunya; Shepherd, James J.; Thomas, Christine M.; Vlaisavljevich, Bess; Daly, Scott R.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	64
Pages of publication	8399 - 8402
a	14.7925 ± 0.0018 Å
b	12.1411 ± 0.0015 Å
c	20.679 ± 0.003 Å
α	90°
β	93.443 ± 0.005°
γ	90°
Cell volume	3707.2 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 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	0.0498
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
294421 (current)	2024-09-06	cif/ Updating files of 7133367, 7133368, 7133369, 7133370 Original log message: Adding full bibliography for 7133367--7133370.cif.	7133368.cif
293471	2024-07-20	cif/ Adding structures of 7133367, 7133368, 7133369, 7133370 via cif-deposit CGI script.	7133368.cif