Crystallography Open Database

Information card for entry 1514636

Preview

Coordinates	1514636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H20 N4 S4
Calculated formula	C36 H20 N4 S4
SMILES	s1c2c3nc(sc3c3sc(nc3c3sc(nc3c2nc1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Thermal 8π electrocyclic reaction of heteroarene tetramers: new efficient access to π-extended cyclooctatetraenes
Authors of publication	Mouri, Kazuhiro; Saito, Shohei; Hisaki, Ichiro; Yamaguchi, Shigehiro
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	12
Pages of publication	4465
a	13.2146 ± 0.0001 Å
b	8.7249 ± 0.0001 Å
c	26.334 ± 0.0002 Å
α	90°
β	98.44°
γ	90°
Cell volume	3003.32 ± 0.05 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	0.0746
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.2169
Weighted residual factors for all reflections included in the refinement	0.2177
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
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.	1514636.cif
110205	2014-04-18	cif/ Adding structures of 1514636 via cif-deposit CGI script.	1514636.cif