Crystallography Open Database

Information card for entry 1502757

Preview

Coordinates	1502757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 O2
Calculated formula	C15 H10 O2
SMILES	c1(c2c(cccc2)cc2c1cccc2)C(=O)O
Title of publication	Photodimerization of Crystalline 9-Anthracenecarboxylic Acid: A Nontopotactic Autocatalytic Transformation
Authors of publication	Moré, René; Busse, Gerhard; Hallmann, Jörg; Paulmann, Carsten; Scholz, Mirko; Techert, Simone
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2010
Journal volume	114
Journal issue	9
Pages of publication	4142
a	3.89 ± 0.0008 Å
b	9.37 ± 0.0019 Å
c	29.06 ± 0.006 Å
α	90°
β	90.64 ± 0.03°
γ	90°
Cell volume	1059.2 ± 0.4 Å³
Cell temperature	270 ± 2 K
Ambient diffraction temperature	270 ± 2 K
Number of distinct elements	3
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	0.0492
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.6 Å
Diffraction radiation type	synchrotronradiation
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.	1502757.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502757.cif
36704	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502757 via cif-deposit CGI script.	1502757.cif