Crystallography Open Database

Information card for entry 1554953

Preview

Coordinates	1554953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30.52 O4.26 S
Calculated formula	C32 H30.516 O4.258 S
SMILES	c1(c2c(c3cccc(cc13)C(C)C)cc(s2)c1cc(c2cc(C(C)C)cccc12)C(=O)OC)C(=O)OC.O
Title of publication	Synthesis of azuleno[2,1-b]thiophenes by cycloaddition of azulenylalkynes with elemental sulfur and their structural, optical and electrochemical properties
Authors of publication	Shoji, Taku; Miura, Kota; Ohta, Akira; Sekiguchi, Ryuta; Ito, Shunji; Endo, Yuya; Nagahata, Tatsuki; Mori, Shigeki; Okujima, Tetsuo
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	15
Pages of publication	2801
a	13.9336 ± 0.0007 Å
b	19.7182 ± 0.0009 Å
c	20.3209 ± 0.0011 Å
α	90°
β	103.298 ± 0.005°
γ	90°
Cell volume	5433.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1375
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for significantly intense reflections	0.207
Weighted residual factors for all reflections included in the refinement	0.2401
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238235 (current)	2019-11-24	cif/ Adding structures of 1554951, 1554952, 1554953, 1554954 via cif-deposit CGI script.	1554953.cif