Crystallography Open Database

Information card for entry 1511822

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Structure parameters

Chemical name	Exalite 416
Formula	C52 H54 O2
Calculated formula	C52 H54 O2
SMILES	O(c1ccc(c2ccc3c(C(c4cc(c5ccc6c(C(c7c6ccc(c6ccc(OC)cc6)c7)(CCC)CCC)c5)ccc34)(CCC)CCC)c2)cc1)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	15.938 ± 0.003 Å
b	11.092 ± 0.002 Å
c	23.495 ± 0.005 Å
α	90 ± 0.005°
β	104.583 ± 0.003°
γ	90 ± 0.003°
Cell volume	4019.7 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0694
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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.	1511822.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1511822.cif
85728	2013-05-07	cif/ Adding structures of 1511817, 1511818, 1511819, 1511820, 1511821, 1511822 via cif-deposit CGI script.	1511822.cif