Crystallography Open Database

Information card for entry 4338969

Preview

Coordinates	4338969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.5 H40.5 As Cl2.5 N O4 P Pd
Calculated formula	C36.5 H40.5 As Cl2.5 N O4 P Pd
SMILES	[Pd]12([P]([C@@H]3[C@@H]4[As@@]1(c1ccccc1)[C@@H](C(=C4C)C)C3)(c1ccccc1)c1ccccc1)[N]([C@H](c1c2cccc1)C)(C)C.C(Cl)(Cl)Cl.Cl(=O)(=O)(=O)[O-]
Title of publication	Novel stereochemistry, reactivity, and stability of an arsenic heterocycle in a metal-promoted asymmetric cycloaddition reaction.
Authors of publication	Ma, Mengtao; Pullarkat, Sumod A.; Li, Yongxin; Leung, Pak-Hing
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	22
Pages of publication	9488 - 9494
a	9.9874 ± 0.0003 Å
b	10.4103 ± 0.0003 Å
c	18.6414 ± 0.0007 Å
α	93.513 ± 0.002°
β	103.462 ± 0.002°
γ	100.661 ± 0.001°
Cell volume	1841.32 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
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.	4338969.cif
117035	2014-06-14	cif/ Adding structures of 4338969 via cif-deposit CGI script.	4338969.cif