Crystallography Open Database

Information card for entry 2108622

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Structure parameters

Formula	C3 H18 F9 Gd O18 S3
Calculated formula	C3 H18 F9 Gd O18 S3
SMILES	C(S(=O)(=O)[O-])(F)(F)F.[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F
Title of publication	Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate – insight into Gd^III^—OH~2~ bonding
Authors of publication	Janicki, Rafał; Starynowicz, Przemysław
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	4
a	13.7828 ± 0.0009 Å
b	13.7828 ± 0.0009 Å
c	7.3148 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1203.39 ± 0.14 Å³
Cell temperature	80 ± 1 K
Ambient diffraction temperature	80 ± 1 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.012
Residual factor for significantly intense reflections	0.009
Weighted residual factors for all reflections included in the refinement	0.023
Goodness-of-fit parameter for all reflections included in the refinement	1.837
Diffraction radiation probe	x-ray
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108622.cif
254172	2020-07-10	cif/ hkl/ Adding structures of 2108622 via cif-deposit CGI script.	2108622.cif