Crystallography Open Database

Information card for entry 4078767

Preview

Coordinates	4078767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H41 Cl N O1.5 P Pd
Calculated formula	C39 H41 Cl N O1.5 P Pd
Title of publication	Palladacycle-Catalyzed Asymmetric Intermolecular Construction of Chiral Tertiary P-Heterocycles by Stepwise Addition of H‒P‒H Bonds to Bis(enones)
Authors of publication	Huang, Yinhua; Pullarkat, Sumod A.; Teong, Siewping; Chew, Renta Jonathan; Li, Yongxin; Leung, Pak-Hing
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	13
Pages of publication	4871
a	11.0288 ± 0.0005 Å
b	16.9223 ± 0.0007 Å
c	18.77 ± 0.0007 Å
α	90°
β	105.523 ± 0.002°
γ	90°
Cell volume	3375.3 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1183
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1763
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	4078767.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078767.cif
66390	2012-09-09	cif/ Adding structures of 4078767 via cif-deposit CGI script.	4078767.cif