Crystallography Open Database

Information card for entry 4132372

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Structure parameters

Formula	C46 H84 Cl N O10
Calculated formula	C46 H84 Cl N O10
SMILES	[Cl-].O1CCOCCOCCOCCOCCOCCOCCOCC1.[NH2+](Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C.O.O
Title of publication	Spontaneous Assembly of Rotaxanes from a Primary Amine, Crown Ether and Electrophile.
Authors of publication	Fielden, Stephen D. P.; Leigh, David A.; McTernan, Charlie T.; Pérez-Saavedra, Borja; Vitorica-Yrezabal, Iñigo J
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	19
Pages of publication	6049 - 6052
a	15.2276 ± 0.00014 Å
b	16.08441 ± 0.00015 Å
c	20.7588 ± 0.0002 Å
α	90°
β	106.576 ± 0.001°
γ	90°
Cell volume	4873.11 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.0555
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132372.cif
242355	2019-11-26	cif/ Adding structures of 4132372 via cif-deposit CGI script.	4132372.cif