Crystallography Open Database

Information card for entry 7101103

Preview

Coordinates	7101103.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tris(3,6-bis(2-pyridinyl-N3,N6)(1,2,4,5-tetrazine- N1,N2))disilver(i) bis(hexafluoroarsenate) acetonitrile solvate
Chemical name	tris(3,6-bis(2-pyridinyl-N3,N6)(1,2,4,5-tetrazine-N1,N2))disilver(I) bis(hexafluoroarsenate) acetonitrile solvate
Formula	C40 H30 Ag2 As2 F12 N20
Calculated formula	C40 H30 Ag2 As2 F12 N20
SMILES	[Ag]12345[n]6ccccc6c6[n]1[n]1[Ag]78([n]9c(c1nn6)cccc9)([n]1[n]3c(nnc1c1[n]7cccc1)c1[n]2cccc1)[n]1[n]5c(nnc1c1[n]8cccc1)c1[n]4cccc1.[As](F)(F)(F)(F)(F)[F-].[As](F)(F)(F)(F)(F)[F-].N#CC.N#CC
Title of publication	Anion Dependence of Ag(I) reactions with 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine (bptz): Isolation of the molecular propeller compound [Ag2(bptz)3][AsF6]2.
Authors of publication	Kim Dunbar; John Bacsa; Brandi L. Schottel
Journal of publication	Chemical Communications
Year of publication	2005
Journal issue	1
a	22.879 ± 0.007 Å
b	25.283 ± 0.007 Å
c	8.125 ± 0.002 Å
α	90°
β	90.353 ± 0.006°
γ	90°
Cell volume	4700 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
180113 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/11.	7101103.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7101103.cif
91955	2013-12-31	cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number.	7101103.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101103.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7101103.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7101103.cif
231	2008-03-04	Adding CIF files generated from the Chem-Comm-2005-1_5/ input files.	7101103.cif