Crystallography Open Database

Information card for entry 4109596

Preview

Coordinates	4109596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H84 F24 N10 O8 P4
Calculated formula	C76 H84 F24 N10 O8 P4
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	13.69 ± 0.002 Å
b	13.848 ± 0.002 Å
c	24.046 ± 0.004 Å
α	84.815 ± 0.002°
β	85.732 ± 0.002°
γ	67.626 ± 0.003°
Cell volume	4194.2 ± 1.1 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	0.0988
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2042
Weighted residual factors for all reflections included in the refinement	0.2218
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4109596.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109596.cif
58373	2012-05-28	cif/ Adding structures of 4109596 via cif-deposit CGI script.	4109596.cif