Crystallography Open Database

Information card for entry 4108769

Preview

Coordinates	4108769.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9,10,11,12,13,14-Hexaphenylbenzo[h]naphtho[2,3-f]quinoline carbon disulfide solvate
Formula	C57.33 H37 N S0.67
Calculated formula	C57.335 H37 N S0.67
Title of publication	Configurationally Stable Longitudinally Twisted Polycyclic Aromatic Compounds
Authors of publication	Robert S. Walters; Christina M. Kraml; Neal Byrne; Douglas M. Ho; Qian Qin; Frederick J. Coughlin; Stefan Bernhard; Robert A. Pascal
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16435 - 16441
a	13.1255 ± 0.0007 Å
b	12.2959 ± 0.0004 Å
c	27.6935 ± 0.0015 Å
α	90°
β	115.011 ± 0.001°
γ	90°
Cell volume	4050.3 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1245
Residual factor for significantly intense reflections	0.072
Weighted residual factors for all reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections	1.152
Goodness-of-fit parameter for all reflections included in the refinement	1.24
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
178833 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/87.	4108769.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108769.cif
57139	2012-05-17	cif/ Adding structures of 4108769 via cif-deposit CGI script.	4108769.cif