Crystallography Open Database

Information card for entry 1547606

Preview

Coordinates	1547606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12
Calculated formula	C18 H12
Title of publication	Azulene-Fused Linear Polycyclic Aromatic Hydrocarbons with Small Bandgap, High Stability, and Reversible Stimuli Responsiveness.
Authors of publication	Murai, Masahito; Iba, Shinji; Ota, Hiromi; Takai, Kazuhiko
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5585 - 5588
a	11.7846 ± 0.0012 Å
b	6.1519 ± 0.0006 Å
c	8.0708 ± 0.0008 Å
α	90°
β	92.61 ± 0.007°
γ	90°
Cell volume	584.51 ± 0.1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	2
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	0.0998
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.1826
Weighted residual factors for all reflections included in the refinement	0.1917
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202835 (current)	2017-11-07	cif/ Updating files of 1547606 Original log message: Adding full bibliography for 1547606.cif.	1547606.cif
201799	2017-10-06	cif/ Adding structures of 1547606 via cif-deposit CGI script.	1547606.cif