Crystallography Open Database

Information card for entry 7224132

Preview

Coordinates	7224132.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3phenyl diacid
Chemical name	2',5'-dihexyl-[1,1':4',1''-terphenyl]-4,4''-dicarboxylic acid
Formula	C36 H50 O6 S2
Calculated formula	C36 H50 O6 S2
SMILES	C(=O)(c1ccc(c2cc(c(c3ccc(C(=O)O)cc3)cc2CCCCCC)CCCCCC)cc1)O.O=S(C)C.O=S(C)C
Title of publication	Exploiting orientation-selective DEER: determining molecular structure in systems containing Cu(ii) centres.
Authors of publication	Bowen, Alice M.; Jones, Michael W.; Lovett, Janet E.; Gaule, Thembanikosi G.; McPherson, Michael J.; Dilworth, Jonathan R.; Timmel, Christiane R.; Harmer, Jeffrey R.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	8
Pages of publication	5981 - 5994
a	14.1458 ± 0.0004 Å
b	7.2193 ± 0.0002 Å
c	17.4712 ± 0.0004 Å
α	90°
β	98.5591 ± 0.0013°
γ	90°
Cell volume	1764.34 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.0746
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for all reflections	0.1267
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.0027
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
177936 (current)	2016-03-05	cif/ Updating files of 7224132 Original log message: Adding full bibliography for 7224132.cif.	7224132.cif
175808	2016-02-04	cif/ Adding structures of 7224132 via cif-deposit CGI script.	7224132.cif