Crystallography Open Database

Information card for entry 4109598

Preview

Coordinates	4109598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 F24 N4 O6 P4
Calculated formula	C60 H60 F24 N4 O6 P4
SMILES	c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)C2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(c1cccc2c1cccc2OCCOCCOCC#C)CCOCCOCC#C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Structural and Co-conformational Effects of Alkyne-Derived Subunits in Charged Donor-Acceptor [2]Catenanes
Authors of publication	Ognjen Š. Miljanić; William R. Dichtel; Saeed I. Khan; Shahab Mortezaei; James R. Heath; J. Fraser Stoddart
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8236 - 8246
a	10.163 ± 0.003 Å
b	12.669 ± 0.004 Å
c	14.245 ± 0.005 Å
α	99.963 ± 0.004°
β	107.12 ± 0.003°
γ	112.522 ± 0.003°
Cell volume	1532 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0928
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178841 (current)	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 4/10/95.	4109598.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109598.cif
58375	2012-05-28	cif/ Adding structures of 4109598 via cif-deposit CGI script.	4109598.cif