Crystallography Open Database

Information card for entry 4106532

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Structure parameters

Formula	C47 H49 N3 O2
Calculated formula	C47 H49 N3 O2
SMILES	O1CCCc2cnc(cc2)c2nc(cc(c2)c2ccccc2)c2ncc(cc2)CCCOc2ccc(cc2)CCCCCCCCc2ccc1cc2
Title of publication	En Route to a Molecular Sheaf: Active Metal Template Synthesis of a [3]Rotaxane with Two Axles Threaded through One Ring
Authors of publication	Hei Man Cheng; David A. Leigh; Francesca Maffei; Paul R. McGonigal; Alexandra M. Z. Slawin; Jhenyi Wu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12298 - 12303
a	11.463 ± 0.004 Å
b	22.062 ± 0.008 Å
c	15.984 ± 0.006 Å
α	90°
β	107.21 ± 0.007°
γ	90°
Cell volume	3861 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1409
Residual factor for significantly intense reflections	0.1077
Weighted residual factors for significantly intense reflections	0.2891
Weighted residual factors for all reflections included in the refinement	0.3276
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106532.cif
178811	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106532.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106532.cif
53334	2012-04-19	cif/ Adding structures of 4106532 via cif-deposit CGI script.	4106532.cif