Crystallography Open Database

Information card for entry 1505167

Preview

Coordinates	1505167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H20 O4
Calculated formula	C31 H20 O4
SMILES	O=C(c1c2ccccc2cc2c1cccc2)OCOC(=O)c1c2ccccc2cc2c1cccc2
Title of publication	Photopolymerization of Organic Molecular Crystal Nanorods
Authors of publication	Al-Kaysi, Rabih O.; Dillon, Robert J.; Kaiser, J. Michael; Mueller, Leonard J.; Guirado, Gonzalo; Bardeen, Christopher J.
Journal of publication	Macromolecules
Year of publication	2007
Journal volume	40
Journal issue	25
Pages of publication	9040
a	15.31 ± 0.003 Å
b	11.863 ± 0.002 Å
c	12.988 ± 0.002 Å
α	90°
β	107.74 ± 0.002°
γ	90°
Cell volume	2246.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0878
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1881
Weighted residual factors for all reflections included in the refinement	0.2011
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1505167.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505167.cif
45387	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505167 via cif-deposit CGI script.	1505167.cif