Crystallography Open Database

Information card for entry 1515860

Preview

Structure parameters

Formula	C52 H50 O4
Calculated formula	C52 H50 O4
SMILES	COc1cc(C)c(c(c1)C)c1cccc(c1C#CC#Cc1c(cccc1c1c(C)cc(cc1C)OC)c1c(C)cc(cc1C)OC)c1c(C)cc(cc1C)OC
Title of publication	Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors
Authors of publication	Karim, Arif R.; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.
Journal of publication	Chemical Science
Year of publication	2010
Journal volume	1
Journal issue	1
Pages of publication	102
a	12.9195 ± 0.0003 Å
b	26.1804 ± 0.0007 Å
c	13.8321 ± 0.0003 Å
α	90°
β	114.575 ± 0.0012°
γ	90°
Cell volume	4254.73 ± 0.18 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	3
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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.	1515860.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.	1515860.cif
112276	2014-04-30	cif/ Adding structures of 1515851, 1515852, 1515853, 1515854, 1515855, 1515856, 1515857, 1515858, 1515859, 1515860 via cif-deposit CGI script.	1515860.cif