Crystallography Open Database

Information card for entry 7060023

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Structure parameters

Chemical name	AG-174-8
Formula	C15 H11 O P S3
Calculated formula	C15 H11 O P S3
SMILES	S1C(P(=O)(c2ccccc2)c2ccccc2)=CSC1=S
Title of publication	P-Functionalized tetrathiafulvalenes from 1,3-dithiole-2-thiones?
Authors of publication	Gese, A.; Akter, M.; Schnakenburg, G.; García Alcaraz, A.; Espinosa Ferao, A.; Streubel, R.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	39
Pages of publication	17122 - 17128
a	8.9993 ± 0.0005 Å
b	21.0026 ± 0.0009 Å
c	9.2456 ± 0.0005 Å
α	90°
β	118.641 ± 0.004°
γ	90°
Cell volume	1533.68 ± 0.15 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
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	0.0381
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
301852 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure.	7060023.cif
258907	2020-11-06	cif/ Updating files of 7060022, 7060023 Original log message: Adding full bibliography for 7060022--7060023.cif.	7060023.cif
256914	2020-10-02	cif/ Adding structures of 7060022, 7060023 via cif-deposit CGI script.	7060023.cif