Crystallography Open Database

Information card for entry 7052263

Preview

Coordinates	7052263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 F6 N2 P Pd
Calculated formula	C22 H23 F6 N2 P Pd
SMILES	[CH2]1=[C]2(C[Pd]213[N](=C1C(c2c4c1cccc4ccc2)=[N]3C1CC1)C1CC1)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Stability-inducing strain: application to the synthesis of alkyl-BIAN ligands (alkyl-BIAN = bis(alkyl)acenaphthenequinonediimine)
Authors of publication	Ragaini, Fabio; Gasperini, Michela; Parma, Paolo; Gallo, Emma; Casati, Nicola; Macchi, Piero
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	7
Pages of publication	1046
a	8.6005 ± 0.0014 Å
b	13.217 ± 0.002 Å
c	18.918 ± 0.003 Å
α	90°
β	91.575 ± 0.004°
γ	90°
Cell volume	2149.6 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0695
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
180076 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/22.	7052263.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052263.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052263.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052263.cif