Crystallography Open Database

Information card for entry 7105950

Preview

Coordinates	7105950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H72 F6 N5 O17 P
Calculated formula	C60 H72 F6 N5 O17 P
SMILES	[P](F)(F)(F)(F)(F)[F-].O=C1NCCOc2ccc(OCCOCCOCCOc3ccc(OCCNC(=O)c4cc1ccc4)cc3)cc2.O=C1NCCOc2ccc(OCCOCCOCCOc3ccc(OCCNC(=O)c4cc1c[n+](c4)C)cc3)cc2.O
Title of publication	A New Synthetic Route to Chloride Selective [2]Catenanes
Authors of publication	L; Laura Hancock; Lydia Gilday; Nathan Kilah; Christopher Serpell; Paul Beer
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	1725
a	9.7482 ± 0.0001 Å
b	14.2731 ± 0.0002 Å
c	23.7801 ± 0.0003 Å
α	74.5452 ± 0.0005°
β	78.3493 ± 0.0005°
γ	85.1917 ± 0.0005°
Cell volume	3121.77 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for all reflections	0.1321
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	0.9462
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7105950.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7105950.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105950.cif
7641	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 7105949, 7105950 via cif-deposit CGI script.	7105950.cif