Crystallography Open Database

Information card for entry 1511821

Preview

Coordinates	1511821.cif
Original paper (by DOI)	HTML

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

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