Crystallography Open Database

Information card for entry 1502758

Preview

Coordinates	1502758.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	3.9 ± 0.0008 Å
b	9.37 ± 0.0019 Å
c	29.07 ± 0.006 Å
α	90°
β	90.64 ± 0.03°
γ	90°
Cell volume	1062.2 ± 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	0.0608
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	1502758.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502758.cif
36705	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502758 via cif-deposit CGI script.	1502758.cif