Crystallography Open Database

Information card for entry 1545173

Preview

Coordinates	1545173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H16 S2
Calculated formula	C28 H16 S2
Title of publication	Dithieno-Fused Polycyclic Aromatic Hydrocarbon with a Pyracylene Moiety: Strong Antiaromatic Contribution to the Electronic Structure.
Authors of publication	Chaolumen, ?; Murata, Michihisa; Wakamiya, Atsushi; Murata, Yasujiro
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	4
Pages of publication	826 - 829
a	9.6951 ± 0.0015 Å
b	5.6063 ± 0.0009 Å
c	17.751 ± 0.003 Å
α	90°
β	104.564 ± 0.0019°
γ	90°
Cell volume	933.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0599
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
193643 (current)	2017-03-04	cif/ Updating files of 1545173 Original log message: Adding full bibliography for 1545173.cif.	1545173.cif
191132	2017-01-31	cif/ Adding structures of 1545173 via cif-deposit CGI script.	1545173.cif