Crystallography Open Database

Information card for entry 4113907

Preview

Structure parameters

Formula	C64 H60 N6 O6
Calculated formula	C64 H60 N6 O6
SMILES	C1NC(=O)c2cc(ccc2)C(=O)NCc2ccc(CNC(=O)c3cc(ccc3)C(=O)NCc3ccc1cc3)cc2.C(=O)(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
Title of publication	Electrochemically Switchable Hydrogen-Bonded Molecular Shuttles
Authors of publication	Alessio Altieri; Francesco G. Gatti; Euan R. Kay; David A. Leigh; David Martel; Francesco Paolucci; Alexandra M. Z. Slawin; Jenny K. Y. Wong
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	8644 - 8654
a	9.7938 ± 0.0009 Å
b	16.1609 ± 0.0014 Å
c	16.8676 ± 0.0015 Å
α	90°
β	104.956 ± 0.002°
γ	90°
Cell volume	2579.3 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.3409
Residual factor for significantly intense reflections	0.1114
Weighted residual factors for significantly intense reflections	0.1964
Weighted residual factors for all reflections included in the refinement	0.284
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113907.cif
178910	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 4/11/39.	4113907.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113907.cif
67182	2012-09-19	cif/ Adding structures of 4113907 via cif-deposit CGI script.	4113907.cif