Crystallography Open Database

Information card for entry 1518122

Preview

Coordinates	1518122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H39 Br O4
Calculated formula	C28 H39 Br O4
SMILES	Brc1cc(OC)c(cc1OCCCCCC)/C=C/c1c(OCCCCCC)ccc(OC)c1
Title of publication	Excited state dynamics of organic semi-conducting materials.
Authors of publication	Ghiggino, Kenneth P.; Tilley, Andrew J.; Robotham, Benjamin; White, Jonathan M.
Journal of publication	Faraday discussions
Year of publication	2015
Journal volume	177
Pages of publication	111 - 119
a	9.3571 ± 0.001 Å
b	16.7917 ± 0.0012 Å
c	17.242 ± 0.002 Å
α	90°
β	101.238 ± 0.011°
γ	90°
Cell volume	2657.1 ± 0.5 Å³
Cell temperature	130 ± 0.2 K
Ambient diffraction temperature	130 ± 0.2 K
Number of distinct elements	4
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	0.0963
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	0.785
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1518122.cif
138769	2015-06-07	cif/ Updating files of 1518122 Original log message: Adding full bibliography for 1518122.cif.	1518122.cif
125924	2014-10-28	cif/ Adding structures of 1518122 via cif-deposit CGI script.	1518122.cif