Crystallography Open Database

Information card for entry 1515352

Preview

Coordinates	1515352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 O6
Calculated formula	C27 H24 O6
SMILES	CCC(=O)c1ccc(cc1)OC(=O)c1cccc(c1C)C(=O)Oc1ccc(cc1)C(=O)CC
Title of publication	Unexpected liquid crystalline behaviour of three-ring bent-core mesogens: bis(4-subst.-phenyl) 2-methyl-iso-phthalates
Authors of publication	Weissflog, Wolfgang; Baumeister, Ute; Tamba, Maria-Gabriela; Pelzl, Gerhard; Kresse, Horst; Friedemann, Rudolf; Hempel, Günther; Kurz, Ricardo; Roos, Matthias; Merzweiler, Kurt; Jákli, Antal; Zhang, Cuiyu; Diorio, Nicholas; Stannarius, Ralf; Eremin, Alexey; Kornek, Ulrike
Journal of publication	Soft Matter
Year of publication	2012
Journal volume	8
Journal issue	9
Pages of publication	2671
a	7.436 ± 0.0005 Å
b	27.0637 ± 0.0018 Å
c	10.927 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2199 ± 0.3 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
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.	1515352.cif
111149	2014-04-20	cif/ Adding structures of 1515352 via cif-deposit CGI script.	1515352.cif