Crystallography Open Database

Information card for entry 1508852

Preview

Coordinates	1508852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H49 I S4 Si2
Calculated formula	C36 H49 I S4 Si2
SMILES	c12sccc1c1cc(sc1c(c2c1sc(cc1c1ccsc1)[Si](C(C)C)(C(C)C)C(C)C)I)[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	8.5863 ± 0.0013 Å
b	12.175 ± 0.0018 Å
c	18.897 ± 0.003 Å
α	92.036 ± 0.002°
β	96.456 ± 0.002°
γ	98.521 ± 0.003°
Cell volume	1938.5 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1508852.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508852.cif
74005	2013-02-21	cif/ Adding structures of 1508852 via cif-deposit CGI script.	1508852.cif