Crystallography Open Database

Information card for entry 1517100

Preview

Coordinates	1517100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 S2 Si2
Calculated formula	C42 H50 S2 Si2
Title of publication	Antiaromatic bisindeno-[n]thienoacenes with small singlet biradical characters: syntheses, structures and chain length dependent physical properties
Authors of publication	Shi, Xueliang; Burrezo, Paula Mayorga; Lee, Sangsu; Zhang, Wenhua; Zheng, Bin; Dai, Gaole; Chang, Jingjing; López Navarrete, Juan T.; Huang, Kuo-Wei; Kim, Dongho; Casado, Juan; Chi, Chunyan
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	11
Pages of publication	4490
a	7.402 ± 0.006 Å
b	14.535 ± 0.011 Å
c	18.955 ± 0.014 Å
α	73.693 ± 0.015°
β	83.913 ± 0.016°
γ	77.68 ± 0.014°
Cell volume	1910 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1814
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.2103
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	1517100.cif
124661	2014-10-06	cif/ Updating files of 1517099, 1517100, 1517101, 1517102, 1517103 Original log message: Adding full bibliography for 1517099--1517103.cif.	1517100.cif
120197	2014-07-13	cif/ Adding structures of 1517099, 1517100, 1517101, 1517102, 1517103 via cif-deposit CGI script.	1517100.cif