Crystallography Open Database

Information card for entry 4127702

Preview

Coordinates	4127702.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,14-diformylbenzo[a]dinaphtho[2,1,8-cde:1',2',3',4'-ghi]perylene
Formula	C40 H21 N O2
Calculated formula	C40 H21 N O2
SMILES	c1(c2c3c4ccccc4c4ccc5ccc(c6c7c8ccccc8c8ccc(cc1)c2c8c7c3c4c56)C=O)C=O.N#CC
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	24.2958 ± 0.0005 Å
b	17.0876 ± 0.0002 Å
c	24.361 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	10113.6 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1134
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.1855
Weighted residual factors for all reflections included in the refinement	0.1999
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
220896 (current)	2019-11-02	cif/ Adding structures of 4127702 via cif-deposit CGI script.	4127702.cif