Crystallography Open Database

Information card for entry 1506027

Preview

Coordinates	1506027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H33 Cl3
Calculated formula	C50 H33 Cl3
SMILES	c12ccccc1C1c3ccccc3C2(c2c1cccc2)C#Cc1ccc(cc1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1.ClC(Cl)Cl
Title of publication	Improved physical properties and rotational dynamics in a molecular gyroscope with an asymmetric stator structure.
Authors of publication	Karlen, Steven D.; Godinez, Carlos E.; Garcia-Garibay, Miguel A
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	16
Pages of publication	3417 - 3420
a	8.046 ± 0.0014 Å
b	14.953 ± 0.003 Å
c	16.805 ± 0.003 Å
α	80.884 ± 0.008°
β	76.657 ± 0.008°
γ	75.271 ± 0.008°
Cell volume	1891.9 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.1106
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176729 (current)	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.	1506027.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506027.cif
47936	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506027 via cif-deposit CGI script.	1506027.cif