Crystallography Open Database

Information card for entry 4505188

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Structure parameters

Formula	C9 H8 O2
Calculated formula	C9 H8 O2
SMILES	C(=O)(/C=C/c1ccccc1)O
Title of publication	Polymorphism of Cinnamic and α-Truxillic Acids: New Additions to an Old Story†
Authors of publication	Abdelmoty, Iman; Buchholz, Vera; Di, Li; Guo, Chengyun; Kowitz, Kathleen; Enkelmann, Volker; Wegner, Gerhard; Foxman, Bruce M.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	6
Pages of publication	2210
a	31.296 ± 0.004 Å
b	4.0152 ± 0.0017 Å
c	6.083 ± 0.002 Å
α	90°
β	90.146 ± 0.019°
γ	90°
Cell volume	764.4 ± 0.4 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1155
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for all reflections	0.1009
Weighted residual factors for significantly intense reflections	0.0443
Weighted residual factors for all reflections included in the refinement	0.0443
Goodness-of-fit parameter for all reflections included in the refinement	1.1248
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4505188.cif
179586	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/51.	4505188.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505188.cif
50203	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505185, 4505186, 4505187, 4505188 via cif-deposit CGI script.	4505188.cif