Crystallography Open Database

Information card for entry 4327987

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Structure parameters

Formula	C15 H11 N O4 S4
Calculated formula	C15 H11 N O4 S4
SMILES	S1C(=CSC1=C1SC=CS1)c1cc(nc(C(=O)OC)c1)C(=O)OC
Title of publication	In Solution Sensitization of Er(III) Luminescence by the 4-Tetrathiafulvalene-2,6-pyridinedicarboxylic Acid Dimethyl Antenna Ligand
Authors of publication	Fabrice Pointillart; Adrien Bourdolle; Thomas Cauchy; Olivier Maury; Yann Le Gal; Stéphane Golhen; Olivier Cador; Lahcène Ouahab
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	978 - 984
a	5.56 ± 0.002 Å
b	9.074 ± 0.004 Å
c	33.529 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	1691.6 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.188
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	4327987.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.	4327987.cif
179382	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/79.	4327987.cif
76931	2013-03-22	cif/ Adding structures of 4327987 via cif-deposit CGI script.	4327987.cif