Crystallography Open Database

Information card for entry 7114665

Preview

Coordinates	7114665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H103 F12 N3 O16 P2
Calculated formula	C90 H103 F12 N3 O16 P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2ccccc2OCCOCCOCCOc2c(OCCOCCOCC1)cc1c(c2)C2(c3c(C1(C)c1c2cc2OCCOCCOCCOc4ccccc4OCCOCCOCCOc2c1)cccc3)C.N#CC.[NH2+](Cc1ccccc1)Cc1c2ccccc2c(c2ccccc12)C[NH2+]Cc1ccccc1
Title of publication	Formation of a 'pseudosuitane'-type complex between a triptycene-derived bis(crown ether) host and 1,1'-(anthracene-9,10-diyl)bis(N-benzylmethanaminium): a new method for the synthesis of linear polyrotaxanes
Authors of publication	Fei Zeng; Zheng Meng; Ying Han; Chuan-Feng Chen
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	7611
a	12.115 ± 0.004 Å
b	34.605 ± 0.011 Å
c	20.873 ± 0.007 Å
α	90°
β	100.404 ± 0.004°
γ	90°
Cell volume	8607 ± 5 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
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	0.1736
Residual factor for significantly intense reflections	0.1404
Weighted residual factors for significantly intense reflections	0.2804
Weighted residual factors for all reflections included in the refinement	0.2996
Goodness-of-fit parameter for all reflections included in the refinement	1.236
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
180260 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/46.	7114665.cif
117968	2014-06-23	cif/ Adding structures of 7114665 via cif-deposit CGI script.	7114665.cif