Crystallography Open Database

Information card for entry 4109597

Preview

Coordinates	4109597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H92 F24 N10 O10 P4
Calculated formula	C80 H92 F24 N10 O10 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	14.021 ± 0.003 Å
b	14.121 ± 0.003 Å
c	22.21 ± 0.005 Å
α	94.628 ± 0.002°
β	93.4 ± 0.002°
γ	93.554 ± 0.003°
Cell volume	4365.5 ± 1.6 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	0.1212
Residual factor for significantly intense reflections	0.0845
Weighted residual factors for significantly intense reflections	0.2417
Weighted residual factors for all reflections included in the refinement	0.2746
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4109597.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109597.cif
58374	2012-05-28	cif/ Adding structures of 4109597 via cif-deposit CGI script.	4109597.cif