Crystallography Open Database

Information card for entry 4035227

Preview

Coordinates	4035227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H24
Calculated formula	C46 H24
SMILES	c12c3c4ccccc4ccc3c3ccc4ccccc4c3c1cc1c(c2)c2ccc3c4c2c2c5c(c4ccc3)cccc5ccc12
Title of publication	Nonlinear Polyfused Aromatics with Extended π-Conjugation from Phenanthrotriphenylene, Tetracene, and Pentacene: Syntheses, Crystal Packings, and Properties.
Authors of publication	Kumar, Sushil; Huang, Ding-Chi; Venkateswarlu, Samala; Tao, Yu-Tai
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	19
Pages of publication	11614 - 11622
a	3.8591 ± 0.0009 Å
b	15.09 ± 0.004 Å
c	24.31 ± 0.007 Å
α	72.301 ± 0.009°
β	89.25 ± 0.009°
γ	84.739 ± 0.007°
Cell volume	1342.8 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226702 (current)	2019-11-11	cif/ Adding structures of 4035227 via cif-deposit CGI script.	4035227.cif