Crystallography Open Database

Information card for entry 1506062

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Structure parameters

Formula	C30 H32 F6 N4 O6 S2
Calculated formula	C30 H32 F6 N4 O6 S2
SMILES	S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N(c1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(c2ccc(N(C)C)cc2)cc1)(C)C
Title of publication	Push-pull [2]pseudorotaxanes. Electronic control of threading by switching ON/OFF an intramolecular charge transfer.
Authors of publication	Vella, Sarah J.; Tiburcio, Jorge; Gauld, James W.; Loeb, Stephen J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	16
Pages of publication	3421 - 3424
a	13.965 ± 0.003 Å
b	11.125 ± 0.002 Å
c	10.379 ± 0.002 Å
α	90°
β	93.433 ± 0.003°
γ	90°
Cell volume	1609.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506062.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506062.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506062.cif
47965	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506062 via cif-deposit CGI script.	1506062.cif