Crystallography Open Database

Information card for entry 7215125

Preview

Coordinates	7215125.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	Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid‒a combined crystallographic and spectroscopic study.
Authors of publication	Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2012
Journal volume	14
Journal issue	29
Pages of publication	10187 - 10195
a	3.81 ± 0.0008 Å
b	9.29 ± 0.0019 Å
c	28.77 ± 0.006 Å
α	90°
β	90.51 ± 0.03°
γ	90°
Cell volume	1018.3 ± 0.4 Å³
Cell temperature	50 ± 2 K
Ambient diffraction temperature	50 ± 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	0.0717
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.2052
Weighted residual factors for all reflections included in the refinement	0.2158
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.6 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180482 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/51.	7215125.cif
111131	2014-04-20	cif/ Adding structures of 7215125 via cif-deposit CGI script.	7215125.cif