Crystallography Open Database

Information card for entry 1518662

Preview

Coordinates	1518662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H50 S4
Calculated formula	C65 H50 S4
Title of publication	Highly bent crystals formed by restrained π-stacked columns connected via alkylene linkers with variable conformations
Authors of publication	Chou, Chih-Ming; Nobusue, Shunpei; Saito, Shohei; Inoue, Daishi; Hashizume, Daisuke; Yamaguchi, Shigehiro
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	4
Pages of publication	2354
a	20.1 ± 0.002 Å
b	5.1652 ± 0.0004 Å
c	25.159 ± 0.003 Å
α	90°
β	109.501 ± 0.006°
γ	90°
Cell volume	2462.2 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.71075 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.	1518662.cif
134904	2015-04-06	cif/ Updating files of 1518661, 1518662, 1518663, 1518664, 1518665 Original log message: Adding full bibliography for 1518661--1518665.cif.	1518662.cif
130896	2015-02-04	cif/ Adding structures of 1518661, 1518662, 1518663, 1518664, 1518665 via cif-deposit CGI script.	1518662.cif