Crystallography Open Database

Information card for entry 7707847

Preview

Coordinates	7707847.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AT486 / Compound 2
Chemical name	[2-(Aminomethyl)phenyl-κ2-C,N]iodotriphenylphosphinepalladium
Formula	C25.5 H24 Cl I N P Pd
Calculated formula	C25.5 H24 Cl I N P Pd
SMILES	I[Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[NH2]Cc2c1cccc2.ClCCl
Title of publication	Synthesis and [*C]CO-labelling of (C,N) <i>gem</i>-dimethylbenzylamine-palladium complexes for potential applications in positron emission tomography.
Authors of publication	Cormier, Morgan; Tabey, Alexis; Christine, Thifanie; Audrain, Hélène; Fouquet, Eric; Hermange, Philippe
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	30
Pages of publication	10608 - 10614
a	14.0231 ± 0.0008 Å
b	22.4946 ± 0.0016 Å
c	30.2437 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	9540.2 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
294865 (current)	2024-09-24	cif/7: Fixing Z values and formulae	7707847.cif
268783	2021-09-06	cif/ Updating files of 7707847 Original log message: Adding full bibliography for 7707847.cif.	7707847.cif
267660	2021-07-21	cif/ Adding structures of 7707847 via cif-deposit CGI script.	7707847.cif