Crystallography Open Database

Information card for entry 4068124

Preview

Coordinates	4068124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H53 Br Cl2 N O P Pd
Calculated formula	C45 H52.99 Br Cl2.01 N O P Pd
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	10.9036 ± 0.0003 Å
b	14.6554 ± 0.0004 Å
c	25.5143 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4077.1 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
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.	4068124.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068124.cif
38088	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068124, 4068125 via cif-deposit CGI script.	4068124.cif