Crystallography Open Database

Information card for entry 7005598

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Coordinates	7005598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.33 H42 B0.67 F6.67 N8 O18 Pd S1.33
Calculated formula	C41.3333 H32 B0.666667 F6.66667 N8 O18 Pd S1.33333
SMILES	[Pd]([n]1ccc(cc1)c1ccn(=O)cc1)([n]1ccc(cc1)c1ccn(=O)cc1)([n]1ccc(cc1)c1ccn(=O)cc1)[n]1ccc(cc1)c1ccn(=O)cc1.[Pd]([n]1ccc(cc1)c1cc[n+]([O-])cc1)([n]1ccc(cc1)c1cc[n+]([O-])cc1)([n]1ccc(cc1)c1cc[n+]([O-])cc1)[n]1ccc(cc1)c1cc[n+]([O-])cc1.[Pd]([n]1ccc(cc1)c1cc[n+]([O-])cc1)([n]1ccc(cc1)c1cc[n+]([O-])cc1)([n]1ccc(cc1)c1cc[n+]([O-])cc1)[n]1ccc(cc1)c1cc[n+]([O-])cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	4,4'-Bipyridine-N-monoxide. A hybrid ligand for building networks using a combination of metal-ligand and hydrogen-bonding interactions.
Authors of publication	Hoffart, Dennis J.; Habermehl, Nicolle C.; Loeb, Stephen J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	27
Pages of publication	2870 - 2875
a	20.624 ± 0.0018 Å
b	21.3105 ± 0.0019 Å
c	22.366 ± 0.002 Å
α	63.191 ± 0.002°
β	64.445 ± 0.002°
γ	82.821 ± 0.002°
Cell volume	7885.5 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.104
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.2219
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
179759 (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 7/00/55.	7005598.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005598.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005598.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005598.cif