Crystallography Open Database

Information card for entry 4329953

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Structure parameters

Formula	C25 H17 F6 N3 O6 S2
Calculated formula	C25 H17 F6 N3 O6 S2
SMILES	S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[nH+]1cccc2cccc(c12)c1nc(ccc1)c1cccc2ccc[nH+]c12
Title of publication	Protonation and Complexation Properties of Polyaromatic Terdentate Six-Membered Chelate Ligands
Authors of publication	Thi Nhu Y Hoang; Timothée Lathion; Laure Guénée; Emmanuel Terazzi; Claude Piguet
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8567 - 8575
a	9.52829 ± 0.00013 Å
b	9.93085 ± 0.00013 Å
c	27.929 ± 0.0004 Å
α	90°
β	102.934 ± 0.0014°
γ	90°
Cell volume	2575.71 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4329953.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4329953.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4329953.cif
79196	2013-04-04	cif/ Adding structures of 4329953 via cif-deposit CGI script.	4329953.cif