Crystallography Open Database

Information card for entry 4517060

Preview

Coordinates	4517060.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7,9-di(thiophen-2-yl)-8H-cyclopenta[a]acenaphthylen-8-one
Formula	C23 H12 O S2
Calculated formula	C23 H12 O S2
SMILES	s1c(ccc1)[C@H]1C2=C([C@H](c3sccc3)C1=O)c1c3c2cccc3ccc1
Title of publication	A Donor‒Acceptor‒Donor Structured Organic Conductor with S···S Chalcogen Bonding
Authors of publication	Bai, Monalisa; Thomas, Sajesh P.; Kottokkaran, Ranjith; Nayak, Susanta K.; Ramamurthy, Praveen C.; Guru Row, T. N.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	459
a	40.457 ± 0.005 Å
b	3.9423 ± 0.0006 Å
c	10.2361 ± 0.0014 Å
α	90°
β	91.359 ± 0.012°
γ	90°
Cell volume	1632.1 ± 0.4 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1221
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2207
Weighted residual factors for all reflections included in the refinement	0.2477
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
239717 (current)	2019-11-24	cif/ Adding structures of 4517060 via cif-deposit CGI script.	4517060.cif