Crystallography Open Database

Information card for entry 4117324

Preview

Coordinates	4117324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H62 Cl2 N4
Calculated formula	C68 H52 N4
SMILES	n1c2c(cc(cc2n2c1c1nc3c(cc(cc3n1CC2)C(C)(C)C)C#CC12c3ccccc3C(c3c1cccc3)c1c2cccc1)C(C)(C)C)C#CC12c3ccccc3C(c3c1cccc3)c1c2cccc1
Title of publication	Molecular Spur Gears Comprising Triptycene Rotators and Bibenzimidazole-Based Stators
Authors of publication	Derik K. Frantz; Anthony Linden; Kim K. Baldridge; Jay S. Siegel
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1528 - 1535
a	11.5249 ± 0.0003 Å
b	17.7132 ± 0.0005 Å
c	18.2114 ± 0.0005 Å
α	65.7496 ± 0.0016°
β	86.9628 ± 0.0017°
γ	77.0815 ± 0.0015°
Cell volume	3300.72 ± 0.16 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1116
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2331
Weighted residual factors for all reflections included in the refinement	0.2575
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178944 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117324.cif
74400	2013-02-27	cif/ Adding structures of 4117324 via cif-deposit CGI script.	4117324.cif