Crystallography Open Database

Information card for entry 7224090

Preview

Coordinates	7224090.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	iron maleate tetrahydrate
Chemical name	Tetra-aqua-bis(hydrogen maleato)-iron(ii)
Formula	C8 H14 Fe O12
Calculated formula	C8 H14 Fe O12
SMILES	C(=O)(/C=C\C(=O)O[Fe]([OH2])([OH2])([OH2])([OH2])OC(=O)/C=C\C(=O)O)O
Title of publication	The crucial role of water in shaping low-barrier hydrogen bonds.
Authors of publication	Ruggiero, Michael T.; Korter, Timothy M.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	5521 - 5528
a	5.2115 ± 0.0002 Å
b	7.3307 ± 0.0003 Å
c	9.2529 ± 0.0004 Å
α	109.019 ± 0.002°
β	105.339 ± 0.002°
γ	92.53 ± 0.002°
Cell volume	318.98 ± 0.02 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
177935 (current)	2016-03-05	cif/ Updating files of 7224087, 7224088, 7224089, 7224090, 7224091 Original log message: Adding full bibliography for 7224087--7224091.cif.	7224090.cif
175407	2016-02-02	cif/ Adding structures of 7224087, 7224088, 7224089, 7224090, 7224091 via cif-deposit CGI script.	7224090.cif