Crystallography Open Database

Information card for entry 7248214

Preview

Coordinates	7248214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H12 Cl3 Fe N2 O6
Calculated formula	C2 H12 Cl3 Fe N2 O6
SMILES	[Fe]1(Cl)(Cl)(OC(=O)C(=O)O1)([OH2])Cl.[NH4+].[NH4+].O
Title of publication	Proton transport in oxalate compounds of iron(iii) containing (alkyl)ammonium cations: the influence of the density of hydrogen bonds on conductivity
Authors of publication	Lozančić, Ana; Burazer, Sanja; Renka, Sanja; Molčanov, Krešimir; Molčanov, Lidija; Jurić, Marijana
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	13
Pages of publication	1892 - 1901
a	9.0027 ± 0.0003 Å
b	7.527 ± 0.0002 Å
c	9.0306 ± 0.0004 Å
α	90°
β	114.109 ± 0.005°
γ	90°
Cell volume	558.56 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.2251
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290888 (current)	2024-04-05	cif/ Updating files of 7248214, 7248215, 7248216, 7248217 Original log message: Adding full bibliography for 7248214--7248217.cif.	7248214.cif
289944	2024-02-24	cif/ Adding structures of 7248214, 7248215, 7248216, 7248217 via cif-deposit CGI script.	7248214.cif