Crystallography Open Database

Information card for entry 7711977

7711976 << 7711977 >> 7711978

Preview

Coordinates	7711977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H20 Cl2 F3 Fe N4 O4 S
Calculated formula	C13 H20 Cl2 F3 Fe N4 O4 S
SMILES	[Fe]123(Cl)(Cl)[NH]4Cc5[n]3c(C[NH]2CC[NH]1CC4)cc(OC)c5.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Pyridine modifications regulate the electronics and reactivity of Fe-pyridinophane complexes.
Authors of publication	Mekhail, Magy A.; Pota, Kristof; Kharel, Sugam; Freire, David M.; Green, Kayla N.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	4
Pages of publication	892 - 901
a	7.0308 ± 0.0005 Å
b	13.8067 ± 0.0009 Å
c	20.6288 ± 0.0014 Å
α	90°
β	97.035 ± 0.003°
γ	90°
Cell volume	1987.4 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0481
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.0046
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
283275 (current)	2023-05-05	cif/ Updating files of 7711977, 7711978, 7711979 Original log message: Adding full bibliography for 7711977--7711979.cif.	7711977.cif
279956	2022-12-21	cif/ Adding structures of 7711977, 7711978, 7711979 via cif-deposit CGI script.	7711977.cif