Crystallography Open Database

Information card for entry 4130298

Preview

Coordinates	4130298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H68 N4 O16
Calculated formula	C72 H68 N4 O16
SMILES	C1(=CC#CC#CC=C(C#CC#CC(=CC#CC#CC=C(C#CC#C1)COC(=O)Nc1ccc(OC)cc1)COC(=O)Nc1ccc(OC)cc1)COC(=O)Nc1ccc(OC)cc1)COC(=O)Nc1ccc(OC)cc1.CC(=O)C.CC(=O)C.CC(=O)C.CC(=O)C
Title of publication	Directing the Crystallization of Dehydro[24]annulenes into Supramolecular Nanotubular Scaffolds.
Authors of publication	Suzuki, Mitsuharu; Kotyk, Juliet F Khosrowabadi; Khan, Saeed I.; Rubin, Yves
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	18
Pages of publication	5939 - 5956
a	10.2111 ± 0.0008 Å
b	10.4183 ± 0.0008 Å
c	16.01 ± 0.0012 Å
α	78.912 ± 0.001°
β	83.712 ± 0.001°
γ	72.751 ± 0.001°
Cell volume	1593.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0499
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
240779 (current)	2019-11-25	cif/ Adding structures of 4130285, 4130286, 4130287, 4130288, 4130289, 4130290, 4130291, 4130292, 4130293, 4130294, 4130295, 4130296, 4130297, 4130298 via cif-deposit CGI script.	4130298.cif