Crystallography Open Database

Information card for entry 4027466

Preview

Coordinates	4027466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N4 S3
Calculated formula	C18 H14 N4 S3
SMILES	c12c3c(c4c(c2nsn1)c1c(ccs1)n4CC)n(c1ccsc31)CC
Title of publication	π-Extended Thiadiazoles Fused with Thienopyrrole or Indole Moieties: Synthesis, Structures, and Properties
Authors of publication	Shin-ichiro Kato; Takayuki Furuya; Atsushi Kobayashi; Masashi Nitani; Yutaka Ie; Yoshio Aso; Toshitada Yoshihara; Seiji Tobita; Yosuke Nakamura
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7595 - 7606
a	13.891 ± 0.003 Å
b	11.994 ± 0.003 Å
c	12.028 ± 0.003 Å
α	90 ± 0.0016°
β	122.982 ± 0.002°
γ	90 ± 0.0016°
Cell volume	1681 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178453 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027466.cif
81548	2013-04-15	cif/ Adding structures of 4027466 via cif-deposit CGI script.	4027466.cif