Crystallography Open Database

Information card for entry 1515416

Preview

Coordinates	1515416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H56 N4 O2 Pd
Calculated formula	C50 H56 N4 O2 Pd
SMILES	[PdH](OC(=O)c1ccc(cc1)C)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	O2 insertion into a palladium(ii)-hydride bond: Observation of mechanistic crossover between HX-reductive-elimination and hydrogen-atom-abstraction pathways
Authors of publication	Konnick, Michael M.; Decharin, Nattawan; Popp, Brian V.; Stahl, Shannon S.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	2
Pages of publication	326
a	10.8887 ± 0.0004 Å
b	22.7188 ± 0.0008 Å
c	17.5682 ± 0.0006 Å
α	90°
β	95.413 ± 0.001°
γ	90°
Cell volume	4326.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515416.cif
111805	2014-04-28	cif/ Adding structures of 1515416 via cif-deposit CGI script.	1515416.cif