Crystallography Open Database

Information card for entry 4089712

Preview

Coordinates	4089712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H52 Cl2 Fe N2 P2 Pd2
Calculated formula	C62 H52 Cl2 Fe N2 P2 Pd2
SMILES	[N]1([Pd]([c]23[cH]4[cH]5[cH]6[c]2(C=1C)[Fe]12783456[c]34[Pd]([N](=C([c]84[cH]7[cH]2[cH]13)C)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)c1ccccc1
Title of publication	Heterodi- and Heterotrimetallic Compounds Containing Five-Membered Rings and σ(Pd−Csp2,ferrocene) Bonds. X-ray Crystal Structure of themeso-Form of [Pd2{Fe[(η5-C5H3)−C(CH3)N−C6H5]}2Cl2(PPh3)2]
Authors of publication	Bosque, Ramon; López, Concepción; Solans, Xavier; Font-Bardia, Mercè
Journal of publication	Organometallics
Year of publication	1999
Journal volume	18
Journal issue	7
Pages of publication	1267
a	9.8267 ± 0.0013 Å
b	14.397 ± 0.001 Å
c	20.126 ± 0.003 Å
α	90°
β	90.13 ± 0.01°
γ	90°
Cell volume	2847.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for all reflections	0.152
Weighted residual factors for significantly intense reflections	0.1374
Goodness-of-fit parameter for all reflections	1.05
Goodness-of-fit parameter for significantly intense reflections	1.067
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243727 (current)	2019-11-26	cif/ Adding structures of 4089712 via cif-deposit CGI script.	4089712.cif