Crystallography Open Database

Information card for entry 4121612

Preview

Coordinates	4121612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H28.5 Cl4.5 O6
Calculated formula	C39 H28.5 Cl4.5 O6
Title of publication	Facile Bottom-Up Synthesis of Coronene-based 3-Fold Symmetrical and Highly Substituted Nanographenes from Simple Aromatics.
Authors of publication	Zhang, Qiang; Peng, Hanqing; Zhang, Guishan; Lu, Qiongqiong; Chang, Jian; Dong, Yeye; Shi, Xianying; Wei, Junfa
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	5057 - 5064
a	10.606 ± 0.0003 Å
b	17.7693 ± 0.0004 Å
c	18.5377 ± 0.0005 Å
α	90°
β	91.524 ± 0.002°
γ	90°
Cell volume	3492.4 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.1022
Residual factor for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.2642
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179018 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121612.cif
109097	2014-04-08	cif/ Adding structures of 4121612 via cif-deposit CGI script.	4121612.cif