Crystallography Open Database

Information card for entry 1503969

Preview

Coordinates	1503969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 S
Calculated formula	C44 H48 S
SMILES	s1c2c(c3cc4ccccc4cc3c(c2c2c(c3cc4ccccc4cc3c(c12)CCCC)CCCC)CCCC)CCCC
Title of publication	Zirconium-mediated coupling reaction for synthesis of substituted thiophene-fused acenes.
Authors of publication	Ni, Yang; Nakajima, Kiyohiko; Kanno, Ken-ichiro; Takahashi, Tamotsu
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	16
Pages of publication	3702 - 3705
a	10.481 ± 0.005 Å
b	12.266 ± 0.005 Å
c	13.619 ± 0.005 Å
α	101.824 ± 0.014°
β	93.497 ± 0.015°
γ	91.387 ± 0.016°
Cell volume	1709.3 ± 1.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.2419
Residual factor for significantly intense reflections	0.0879
Weighted residual factors for significantly intense reflections	0.1634
Weighted residual factors for all reflections included in the refinement	0.2259
Goodness-of-fit parameter for all reflections included in the refinement	0.899
Diffraction radiation wavelength	0.71075 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.	1503969.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503969.cif
39226	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503969 via cif-deposit CGI script.	1503969.cif