Crystallography Open Database

Information card for entry 4127701

Preview

Coordinates	4127701.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6,14-bis(2,6-dimethylphenyl)dibenzo[hi,st]ovalene
Formula	C54 H32
Calculated formula	C54 H32
SMILES	c1c2c3c4c5c6c7c(c(c8c6c6c(cc8)ccc8c9cccc%10c(c(c3c(c5c68)c9%10)c1)c1c(cccc1C)C)c1c(cccc1C)C)cccc7c4cc2
Title of publication	Dibenzo[<i>hi</i>,<i>st</i>]ovalene as Highly Luminescent Nanographene: Efficient Synthesis via Photochemical Cyclodehydroiodination, Optoelectronic Properties, and Single-Molecule Spectroscopy.
Authors of publication	Chen, Qiang; Thoms, Stefan; Stöttinger, Sven; Schollmeyer, Dieter; Müllen, Klaus; Narita, Akimitsu; Basché, Thomas
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	41
Pages of publication	16439 - 16449
a	8.9726 ± 0.0019 Å
b	17.601 ± 0.003 Å
c	12.768 ± 0.003 Å
α	90°
β	93.916 ± 0.019°
γ	90°
Cell volume	2011.7 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	2
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	0.4114
Residual factor for significantly intense reflections	0.254
Weighted residual factors for significantly intense reflections	0.5643
Weighted residual factors for all reflections included in the refinement	0.6393
Goodness-of-fit parameter for all reflections included in the refinement	1.597
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
220895 (current)	2019-11-02	cif/ Adding structures of 4127701 via cif-deposit CGI script.	4127701.cif