Crystallography Open Database

Information card for entry 1508850

Preview

Coordinates	1508850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H48 S4 Si2
Calculated formula	C36 H48 S4 Si2
SMILES	c1cc2c3cc(sc3c3c4sccc4c4cc(sc4c3c2s1)[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C
Title of publication	Sequential Electrophilic and Photochemical Cyclizations from Bis(bithienyl)acetylene to a Tetrathienonaphthalene Core.
Authors of publication	Dou, Chuandong; Saito, Shohei; Gao, Libin; Matsumoto, Naoki; Karasawa, Takashi; Zhang, Hongyu; Fukazawa, Aiko; Yamaguchi, Shigehiro
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	1
Pages of publication	80 - 83
a	14.45 ± 0.003 Å
b	16.149 ± 0.003 Å
c	16.146 ± 0.004 Å
α	90°
β	110.285 ± 0.0009°
γ	90°
Cell volume	3534 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.0798
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.2065
Weighted residual factors for all reflections included in the refinement	0.2202
Goodness-of-fit parameter for all reflections included in the refinement	1.159
Diffraction radiation wavelength	0.7107 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.	1508850.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508850.cif
74003	2013-02-21	cif/ Adding structures of 1508850 via cif-deposit CGI script.	1508850.cif