Crystallography Open Database

Information card for entry 4080095

Preview

Coordinates	4080095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 Cl2 N2 O4 Pd2
Calculated formula	C40 H44 Cl2 N2 O4 Pd2
SMILES	C/1(=C(c2ccccc2)\[Pd]2([NH2]C(Cc3c1cccc3)(C)C)[Cl][Pd]1(/C(=C(\c3c(cccc3)CC([NH2]1)(C)C)C(=O)OC)c1ccccc1)[Cl]2)C(=O)OC
Title of publication	Room-Temperature Isolation of Palladium(II) Organocarbonyl Intermediates in the Synthesis of Eight-Membered Lactams after Alkyne/CO Sequential Insertions
Authors of publication	Garc\?ía-López, José-Antonio; Oliva-Madrid, Mar\?ía-José; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	4
Pages of publication	1094
a	8.5407 ± 0.001 Å
b	12.174 ± 0.0015 Å
c	18.682 ± 0.002 Å
α	90°
β	98.861 ± 0.002°
γ	90°
Cell volume	1919.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.216
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
178689 (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 4/08/00.	4080095.cif
75528	2013-03-10	cif/ Adding structures of 4080094, 4080095, 4080096, 4080097, 4080098 via cif-deposit CGI script.	4080095.cif