Crystallography Open Database

Information card for entry 1511820

Preview

Coordinates	1511820.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Exalite 400E
Formula	C50 H70 Na2 O14 S2
Calculated formula	C50 H70 Na2 O14 S2
SMILES	[Na+].[O-]S(=O)(=O)CCCOc1ccc2c3ccc(c4ccc5c6ccc(cc6C(c5c4)(CCC)CCC)OCCCS(=O)(=O)[O-])cc3C(c2c1)(CCC)CCC.[Na+].C(CO)O.C(CO)O.C(CO)O
Title of publication	Systematic Molecular Design ofp-Phenylene Lasing Properties
Authors of publication	Merz, Tyler A.; Waddell, Paul G.; Cole, Jacqueline M.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	16
Pages of publication	8429
a	12.824 ± 0.004 Å
b	16.877 ± 0.005 Å
c	25.494 ± 0.007 Å
α	103.863 ± 0.004°
β	91.782 ± 0.003°
γ	108.619 ± 0.003°
Cell volume	5042 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.2559
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1511820.cif
139747	2015-06-28	cif/1 Fixing some Z values and formulae	1511820.cif
85728	2013-05-07	cif/ Adding structures of 1511817, 1511818, 1511819, 1511820, 1511821, 1511822 via cif-deposit CGI script.	1511820.cif