Crystallography Open Database

Information card for entry 7005840

Preview

Coordinates	7005840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H80 Cl6 I2 N2 Na2 O16
Calculated formula	C64 H80 Cl6 I2 N2 Na2 O16
Title of publication	Structures and solution dynamics of pseudorotaxanes mediated by alkali-metal cations.
Authors of publication	Pascu, Sofia I.; Naumann, Christoph; Kaiser, Guido; Bond, Andrew D.; Sanders, Jeremy K. M.; Jarrosson, Thibaut
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	35
Pages of publication	3874 - 3884
a	10.7604 ± 0.0005 Å
b	23.6245 ± 0.0006 Å
c	15.4728 ± 0.0006 Å
α	90°
β	107.281 ± 0.001°
γ	90°
Cell volume	3755.8 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1052
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.16
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179762 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/58.	7005840.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005840.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005840.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005840.cif