Crystallography Open Database

Information card for entry 4120084

4120083 << 4120084 >> 4120085

Preview

Coordinates	4120084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C240 H224 F24 Fe4 N8 O40 P8 Pd4 S16
Calculated formula	C240 H160 F24 Fe4 N8 O40 P8 Pd4 S16
Title of publication	Self-Assembled Containers Based on Extended Tetrathiafulvalene
Authors of publication	Sébastien Bivaud; Sébastien Goeb; Vincent Croué; Paul I. Dron; Magali Allain; Marc Sallé
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10018 - 10021
a	17.569 ± 0.002 Å
b	18.282 ± 0.004 Å
c	22.749 ± 0.004 Å
α	108.95 ± 0.01°
β	104.66 ± 0.01°
γ	101.62 ± 0.01°
Cell volume	6357 ± 2 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1884
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.2034
Weighted residual factors for all reflections included in the refinement	0.277
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
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
178977 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00.	4120084.cif
105622	2014-03-12	cif/ Adding structures of 4120084 via cif-deposit CGI script.	4120084.cif