Crystallography Open Database

Information card for entry 1515851

Preview

Coordinates	1515851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30
Calculated formula	C32 H30
SMILES	c1(c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C#Cc1ccccc1
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	8.42 ± 0.0004 Å
b	10.445 ± 0.0004 Å
c	15.4972 ± 0.0007 Å
α	81.045 ± 0.003°
β	74.819 ± 0.003°
γ	68.224 ± 0.003°
Cell volume	1218.9 ± 0.1 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 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	0.0821
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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