Crystallography Open Database

Information card for entry 1511819

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Structure parameters

Chemical name	Exalite 389
Formula	C33 H34 O2
Calculated formula	C33 H34 O2
SMILES	c1(ccc(cc1)OC)c1cc2c(cc1)c1c(cc(cc1)c1ccc(cc1)OC)C2(CCC)CCC
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	9.862 ± 0.003 Å
b	49.707 ± 0.015 Å
c	10.319 ± 0.003 Å
α	90°
β	93.959 ± 0.005°
γ	90°
Cell volume	5046 ± 3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1511819.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1511819.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1511819.cif
85728	2013-05-07	cif/ Adding structures of 1511817, 1511818, 1511819, 1511820, 1511821, 1511822 via cif-deposit CGI script.	1511819.cif