Crystallography Open Database

Information card for entry 1503224

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Structure parameters

Formula	C42 H42 O4
Calculated formula	C42 H42 O4
SMILES	CCOc1ccc(cc1)C(=Cc1ccc(cc1)C=C(c1ccc(cc1)OCC)c1ccc(cc1)OCC)c1ccc(cc1)OCC
Title of publication	Synthesis of 1,4-bis[2,2-bis(4-alkoxyphenyl)vinyl]benzenes and side chain modulation of their solid-state emission.
Authors of publication	An, Peng; Shi, Zi-Fa; Dou, Wei; Cao, Xiao-Ping; Zhang, Hao-Li
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	19
Pages of publication	4364 - 4367
a	22.952 ± 0.003 Å
b	7.0269 ± 0.0009 Å
c	23.009 ± 0.003 Å
α	90°
β	112.606 ± 0.007°
γ	90°
Cell volume	3425.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1169
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503224.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.	1503224.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503224.cif
37104	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503224 via cif-deposit CGI script.	1503224.cif