Crystallography Open Database

Information card for entry 7110374

Preview

Coordinates	7110374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H86 B4 F16 N4 O8 Pd2 S4
Calculated formula	C86 H86 B4 F16 N4 O8 Pd2 S4
SMILES	[Pd]12([S](Cc3c2c(ccc3)C[S]1c1ccccc1)c1ccccc1)[n]1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(cc1)c1cc[n]([Pd]23[S](Cc4c3c(ccc4)C[S]2c2ccccc2)c2ccccc2)cc1.O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	1,2-Bis(4,4′-dipyridinium)ethane: a versatile dication for the formation of [2]rotaxanes with dibenzo-24-crown-8 ether
Authors of publication	Loeb, Stephen J.; Wisner, James A.
Journal of publication	Chemical Communications
Year of publication	1998
Journal issue	24
Pages of publication	2757
a	17.8929 ± 0.0003 Å
b	14.3181 ± 0.0002 Å
c	19.4361 ± 0.0003 Å
α	90°
β	116.8 ± 0.001°
γ	90°
Cell volume	4444.52 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for all reflections	0.1431
Weighted residual factors for significantly intense reflections	0.1198
Goodness-of-fit parameter for all reflections	0.974
Goodness-of-fit parameter for significantly intense reflections	1.074
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
180217 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/03.	7110374.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110374.cif
95021	2014-01-28	cif/ Adding structures of 7110373, 7110374 via cif-deposit CGI script.	7110374.cif