Crystallography Open Database

Information card for entry 4026618

Preview

Coordinates	4026618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C103 H106.5 Cl2 Fe2 O0.25 P2 Pd2
Calculated formula	C103 H106.5 Cl2 Fe2 O0.25 P2 Pd2
Title of publication	Air-Stable Pd(R-allyl)LCl (L= Q-Phos, P(t-Bu)3, etc.) Systems for C-C/N Couplings: Insight into the Structure-Activity Relationship and Catalyst Activation Pathway
Authors of publication	Carin C. C. Johansson Seechurn; Sébastien L. Parisel; Thomas J. Colacot
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7918 - 7932
a	35.0455 ± 0.0006 Å
b	12.5496 ± 0.0002 Å
c	19.7679 ± 0.0003 Å
α	90°
β	100.514 ± 0.001°
γ	90°
Cell volume	8548.1 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
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	0.1305
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1491
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026618.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026618.cif
39735	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026618 via cif-deposit CGI script.	4026618.cif