Crystallography Open Database

Information card for entry 4113699

Preview

Coordinates	4113699.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	texic acid dimethyl ester
Chemical name	Deca-trans,trans,trans,trans-2:4:6:8-tetraene-1,10-dioic acid dimethyl ester
Formula	C12 H14 O4
Calculated formula	C12 H14 O4
SMILES	C(=O)(/C=C/C=C\C=C/C=C\C(=O)OC)OC
Title of publication	Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry
Authors of publication	F. Albert Cotton; James P. Donahue; Carlos A. Murillo
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	5436 - 5450
a	5.9286 ± 0.0012 Å
b	6.6599 ± 0.0013 Å
c	7.7447 ± 0.0016 Å
α	104.439 ± 0.004°
β	94.001 ± 0.004°
γ	104.544 ± 0.004°
Cell volume	283.77 ± 0.1 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178907 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/36.	4113699.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113699.cif
66969	2012-09-18	cif/ Adding structures of 4113699 via cif-deposit CGI script.	4113699.cif