Crystallography Open Database

Information card for entry 7217217

Preview

Coordinates	7217217.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(anthracen-9-yl)pyrene
Formula	C30 H18
Calculated formula	C30 H18
SMILES	c1cccc2cc3ccccc3c(c12)c1ccc2ccc3cccc4ccc1c2c34
Title of publication	C‒H⋯H‒C and C‒H⋯π contacts aid transformation of dimeric to monomeric anthracene in the solid state
Authors of publication	Nagarajan, Kalaivanan; Rajagopal, Shinaj K.; Hariharan, Mahesh
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	38
Pages of publication	8946
a	7.357 ± 0.005 Å
b	10.583 ± 0.005 Å
c	25.606 ± 0.005 Å
α	90°
β	96.097 ± 0.005°
γ	90°
Cell volume	1982.4 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0579
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7217217.cif
124668	2014-10-06	cif/ Updating files of 7217216, 7217217 Original log message: Adding full bibliography for 7217216--7217217.cif.	7217217.cif
120808	2014-07-26	cif/ Adding structures of 7217216, 7217217 via cif-deposit CGI script.	7217217.cif