Crystallography Open Database

Information card for entry 1516636

Preview

Coordinates	1516636.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-methylbenzo[c]phenanthrene
Formula	C19 H14
Calculated formula	C19 H14
SMILES	c1ccc(C)c2ccc3ccc4ccccc4c3c12
Title of publication	Experimental and theoretical electron density study of a highly twisted polycyclic aromatic hydrocarbon: 4-methyl-[4]helicene.
Authors of publication	Wolstenholme, David J.; Matta, Chérif F; Cameron, T. Stanley
Journal of publication	The journal of physical chemistry. A
Year of publication	2007
Journal volume	111
Journal issue	36
Pages of publication	8803 - 8813
a	7.5875 ± 0.0005 Å
b	11.1085 ± 0.0005 Å
c	14.9042 ± 0.0009 Å
α	90°
β	92.772 ± 0.003°
γ	90°
Cell volume	1254.74 ± 0.13 Å³
Cell temperature	123.1 ± 0.5 K
Ambient diffraction temperature	123.1 ± 0.5 K
Number of distinct elements	2
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	0.104
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	2.087
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516636.cif
117688	2014-06-15	cif/ Adding structures of 1516636 via cif-deposit CGI script.	1516636.cif