Crystallography Open Database

Information card for entry 4068125

Preview

Coordinates	4068125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H61 F3 N O5 P Pd S
Calculated formula	C49 H61 F3 N O5 P Pd S
Title of publication	Stoichiometric Reactivity Relevant to the Mor-DalPhos/Pd-Catalyzed Cross-Coupling of Ammonia and 1-Bromo-2-(phenylethynyl)benzene
Authors of publication	Alsabeh, Pamela G.; McDonald, Robert; Stradiotto, Mark
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	3
Pages of publication	1049
a	10.7231 ± 0.0008 Å
b	16.1892 ± 0.0012 Å
c	26.826 ± 0.002 Å
α	90°
β	105.509 ± 0.0009°
γ	90°
Cell volume	4487.4 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0538
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
178571 (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 4/06/81.	4068125.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068125.cif
38088	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068124, 4068125 via cif-deposit CGI script.	4068125.cif