Crystallography Open Database

Information card for entry 1540535

Preview

Coordinates	1540535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H28 Cl4 O
Calculated formula	C44 H28 Cl4 O
SMILES	Clc1cc(c2c3c(c4c(OCC)c5c(=C(c6ccccc56)c5cc(Cl)cc(Cl)c5)c5cccc2c45)cccc3)cc(Cl)c1.c1ccccc1
Title of publication	Toward Singlet-Triplet Bistable Nonalternant Kekulé Hydrocarbons: Azulene-to-Naphthalene Rearrangement.
Authors of publication	Das, Soumyajit; Wu, Jishan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5854 - 5857
a	11.3831 ± 0.0003 Å
b	11.7165 ± 0.0003 Å
c	12.5092 ± 0.0003 Å
α	77.777 ± 0.002°
β	83.9 ± 0.002°
γ	89.052 ± 0.002°
Cell volume	1621.27 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170831 (current)	2015-12-06	cif/ Updating files of 1540535 Original log message: Adding full bibliography for 1540535.cif.	1540535.cif
170342	2015-11-17	cif/ Adding structures of 1540535 via cif-deposit CGI script.	1540535.cif