Crystallography Open Database

Information card for entry 4064968

Preview

Coordinates	4064968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H48 Cl3 I N O4 P Pd
Calculated formula	C37 H48 Cl3 I N O4 P Pd
Title of publication	A New Method for High-Yield Cyclopalladation of Primary and Secondary Amines. Atom-Efficient Open-to-Air Inexpensive Synthesis of Buchwald-Type Precatalysts
Authors of publication	Vicente, José; Saura-Llamas, Isabel; Oliva-Madrid, María-José; García-López, José-Antonio; Bautista, Delia
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	17
Pages of publication	4624
a	12.9357 ± 0.0011 Å
b	11.9801 ± 0.0012 Å
c	13.075 ± 0.0011 Å
α	90°
β	100.862 ± 0.002°
γ	90°
Cell volume	1989.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
178543 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/49.	4064968.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064968.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064968.cif
33118	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064968, 4064969 via cif-deposit CGI script.	4064968.cif