Crystallography Open Database

Information card for entry 7244305

Preview

Coordinates	7244305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 F8 N O17 Sc
Calculated formula	C16 H22 F8 N O17 Sc
SMILES	[Sc]12([OH2])([OH2])([OH2])([OH2])([O]=C(O1)c1c(c(c(c(c1F)F)C(=O)[O-])F)F)OC(=[O]2)c1c(c(c(c(c1F)F)C(=O)[O-])F)F.[NH4+].O.O.O.O.O
Title of publication	Synthesis, supramolecular isomerism, and photoluminescence of scandium(III) complexes with tetrafluoroterephthalate ligand
Authors of publication	Cheplakova, Anastasia M.; Samsonenko, Denis G.; Lazarenko, Vladimir; Dorovatovskii, Pavel; Zubavichus, Yan; Khrustalev, Victor N.; Rakhmanova, Marianna I.; Fedin, Vladimir P.
Journal of publication	CrystEngComm
Year of publication	2022
a	11.5295 ± 0.0004 Å
b	9.0506 ± 0.0003 Å
c	24.8337 ± 0.0008 Å
α	90°
β	103.339 ± 0.004°
γ	90°
Cell volume	2521.46 ± 0.15 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
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	0.0424
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
272261 (current)	2022-01-27	cif/ Adding structures of 7244299, 7244300, 7244301, 7244302, 7244303, 7244304, 7244305 via cif-deposit CGI script.	7244305.cif