Crystallography Open Database

Information card for entry 1511821

Preview

Structure parameters

Chemical name	Exalite 404
Formula	C50 H58
Calculated formula	C50 H58
SMILES	CCC(c1ccc2c(c1)C(CC)(CC)c1c2ccc(c1)c1ccc(cc1)c1ccc2c(c1)C(CC)(CC)c1c2ccc(c1)C(CC)(C)C)(C)C
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	7.617 ± 0.002 Å
b	10.296 ± 0.003 Å
c	13.249 ± 0.004 Å
α	72.923 ± 0.012°
β	75.218 ± 0.013°
γ	76.43 ± 0.014°
Cell volume	945.9 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511821.cif
176729	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.	1511821.cif
85728	2013-05-07	cif/ Adding structures of 1511817, 1511818, 1511819, 1511820, 1511821, 1511822 via cif-deposit CGI script.	1511821.cif