Crystallography Open Database

Information card for entry 4029753

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Structure parameters

Formula	C18 H10 S2
Calculated formula	C18 H10 S2
SMILES	s1c2c(c3c4c5ccccc5sc4ccc13)cccc2
Title of publication	The efficient synthesis of dibenzo[d,d']benzo[1,2-b:4,3-b']dithiophene and cyclopenta[1,2-b:4,3-b']bis(benzo[d]thiophen)-6-one.
Authors of publication	Wang, Zhihua; Zhu, Sheng; Shi, Jianwu; Wang, Hua
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2009
Journal volume	5
Pages of publication	55
a	3.9971 ± 0.0016 Å
b	10.334 ± 0.004 Å
c	31.473 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1300 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0395
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029753.cif
178476	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029753.cif
120275	2014-07-14	cif/ Adding structures of 4029753 via cif-deposit CGI script.	4029753.cif