Crystallography Open Database

Information card for entry 1501953

1501952 << 1501953 >> 1501954

Preview

Coordinates	1501953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N2 O4 S3
Calculated formula	C17.98 H7 N2 O4 S3
SMILES	CCCN1C(=O)c2c(C1=O)sc1c2sc2c1sc1c2C(=O)N(C1=O)CCC
Title of publication	Linear fused dithieno[2,3-b:3'2'-d]thiophene diimides.
Authors of publication	Hong, Wei; Yuan, Haihong; Li, Hongxiang; Yang, Xiaodi; Gao, Xike; Zhu, Daoben
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	6
Pages of publication	1410 - 1413
a	18.363 ± 0.004 Å
b	5.9771 ± 0.0012 Å
c	16.314 ± 0.003 Å
α	90°
β	94.61 ± 0.03°
γ	90°
Cell volume	1784.8 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.0634
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.175
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501953.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501953.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501953.cif
35291	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501953 via cif-deposit CGI script.	1501953.cif