Crystallography Open Database

Information card for entry 1515853

Preview

Coordinates	1515853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 N
Calculated formula	C31 H29 N
SMILES	Cc1cc(C)c(c(c1)C)c1cccc(c1C#Cc1cccnc1)c1c(C)cc(cc1C)C
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	10.1034 ± 0.0004 Å
b	14.8715 ± 0.0006 Å
c	17.8686 ± 0.0007 Å
α	74.014 ± 0.003°
β	75.146 ± 0.003°
γ	78.92 ± 0.002°
Cell volume	2473.28 ± 0.18 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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