Crystallography Open Database

Information card for entry 7711979

7711978 << 7711979 >> 7711980

Preview

Coordinates	7711979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 Cl2 F3.01 Fe I N4 O3.04 S
Calculated formula	C12 H17 Cl2 F3.01333 Fe I0.997333 N4 O3.04 S
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	25.1399 ± 0.0017 Å
b	8.2657 ± 0.0005 Å
c	31.08 ± 0.002 Å
α	90°
β	111.259 ± 0.002°
γ	90°
Cell volume	6018.9 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	9
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	0.041
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.257
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7711979.cif
279956	2022-12-21	cif/ Adding structures of 7711977, 7711978, 7711979 via cif-deposit CGI script.	7711979.cif