Crystallography Open Database

Information card for entry 4082248

Preview

Coordinates	4082248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H35 Cl2 N P2 Pd
Calculated formula	C35 H35 Cl2 N P2 Pd
SMILES	[Pd]1([P](c2c(P(=[N]1[C@@H](C)C(C)C)(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1)(Cl)Cl
Title of publication	Nitrogen-Assisted Ortho Lithiation: One-Pot Synthesis of New Classes of Bidentate and Tetradentate Mixed Pσim N Ligands
Authors of publication	Boubekeur, Leila; Ricard, Louis; Mézailles, Nicolas; Demange, Matthieu; Auffrant, Audrey; Le Floch, Pascal
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	12
Pages of publication	3091
a	8.495 ± 0.001 Å
b	16.87 ± 0.001 Å
c	11.447 ± 0.001 Å
α	90°
β	106.974 ± 0.001°
γ	90°
Cell volume	1569 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0197
Residual factor for significantly intense reflections	0.0191
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178711 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/22.	4082248.cif
99248	2014-01-30	cif/ Adding structures of 4082248 via cif-deposit CGI script.	4082248.cif