Crystallography Open Database

Information card for entry 7112861

Preview

Coordinates	7112861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H20 F12 N4 O4 Pd2
Calculated formula	C38 H20 F12 N4 O4 Pd2
SMILES	C12N3c4c(C2=[N](c2ccccc2)[Pd]2(N5C=1C(c1ccccc51)=[N]([Pd]13[O]=C(C=C(C(F)(F)F)O1)C(F)(F)F)c1ccccc1)[O]=C(C=C(C(F)(F)F)O2)C(F)(F)F)cccc4
Title of publication	"Nindigo": synthesis, coordination chemistry, and properties of indigo diimines as a new class of functional bridging ligands.
Authors of publication	Oakley, Simon R.; Nawn, Graeme; Waldie, Kate M.; MacInnis, Timothy D.; Patrick, Brian O.; Hicks, Robin G.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	36
Pages of publication	6753 - 6755
a	5.3322 ± 0.0004 Å
b	10.7012 ± 0.0008 Å
c	15.9995 ± 0.0013 Å
α	80.166 ± 0.004°
β	88.826 ± 0.004°
γ	77.281 ± 0.004°
Cell volume	877.32 ± 0.12 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.231
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
180242 (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 7/11/28.	7112861.cif
112127	2014-04-29	cif/ Adding structures of 7112860, 7112861 via cif-deposit CGI script.	7112861.cif