Crystallography Open Database

Information card for entry 1506200

Preview

Coordinates	1506200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H38 S2
Calculated formula	C52 H38 S2
SMILES	s1c2c(c3C(c4c(c13)cc1c(c4)c3sc4c(c3C1(c1ccc(cc1)C)c1ccc(cc1)C)cccc4)(c1ccc(cc1)C)c1ccc(cc1)C)cccc2
Title of publication	Syntheses and structures of novel heteroarene-fused coplanar pi-conjugated chromophores.
Authors of publication	Wong, Ken-Tsung; Chao, Teng-Chih; Chi, Liang-Chen; Chu, Ying-Ying; Balaiah, Akula; Chiu, Shih-Feng; Liu, Yi-Hung; Wang, Yu
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	22
Pages of publication	5033 - 5036
a	9.8963 ± 0.0003 Å
b	10.7278 ± 0.0005 Å
c	10.7354 ± 0.0004 Å
α	110.407 ± 0.002°
β	104.026 ± 0.002°
γ	107.311 ± 0.002°
Cell volume	940.43 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1106
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1822
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
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.	1506200.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506200.cif
48083	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506200 via cif-deposit CGI script.	1506200.cif