Crystallography Open Database

Information card for entry 4124190

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Structure parameters

Formula	C41 H61 N O14
Calculated formula	C41 H61 N O14
SMILES	O(CC)C(=O)c1cc(CNc2cc(cc(c2)C(=O)OCC)C(=O)OCC)cc(c1)C(=O)OCC.O1CCOCCOCCOCCOCCOCCCCCC1
Title of publication	Mechanically Interlocked Linkers inside Metal-Organic Frameworks: Effect of Ring Size on Rotational Dynamics.
Authors of publication	Vukotic, V. Nicholas; O'Keefe, Christopher A; Zhu, Kelong; Harris, Kristopher J.; To, Christine; Schurko, Robert W.; Loeb, Stephen J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150723135020006
a	8.5899 ± 0.0011 Å
b	20.674 ± 0.003 Å
c	12.1902 ± 0.0015 Å
α	90°
β	93.937 ± 0.005°
γ	90°
Cell volume	2159.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.21 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.2089
Weighted residual factors for all reflections included in the refinement	0.2141
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124190.cif
152486	2015-07-24	cif/ Adding structures of 4124190 via cif-deposit CGI script.	4124190.cif