Crystallography Open Database

Information card for entry 1517240

Preview

Coordinates	1517240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 O6
Calculated formula	C40 H42 O6
SMILES	O(CC1CCCCC1)C(=O)c1c(C#Cc2ccc(OC)cc2)cc(c(C#Cc2ccc(OC)cc2)c1)C(=O)OCC1CCCCC1
Title of publication	Twisting and piezochromism of phenylene-ethynylenes with aromatic interactions between side chains and main chains
Authors of publication	Pawle, R. H.; Haas, T. E.; Müller, P.; Thomas III, S. W.
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	11
Pages of publication	4184
a	6.6014 ± 0.0004 Å
b	17.3786 ± 0.0011 Å
c	13.6759 ± 0.0009 Å
α	90°
β	97.042 ± 0.001°
γ	90°
Cell volume	1557.11 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1517240.cif
124659	2014-10-06	cif/ Updating files of 1517239, 1517240, 1517241, 1517242, 1517243, 1517244 Original log message: Adding full bibliography for 1517239--1517244.cif.	1517240.cif
120907	2014-07-30	cif/ Adding structures of 1517239, 1517240, 1517241, 1517242, 1517243, 1517244 via cif-deposit CGI script.	1517240.cif