Crystallography Open Database

Information card for entry 7113395

Preview

Coordinates	7113395.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 3a BF4
Formula	C32 H34 B F4 Ir N3 P Pd
Calculated formula	C32 H34 B F4 Ir N3 P Pd
SMILES	[Ir]1234(n5[n]6[Pd]78([P](Cc6cc5c5[n]1cccc5)(c1ccccc1)c1ccccc1)[CH2]=[CH]7C8)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B](F)(F)(F)[F-]
Title of publication	Selective synthesis of isomeric heterodinuclear complexes with switched metal arrangements via proton-induced reversible metal migration.
Authors of publication	Dubs, Christian; Inagaki, Akiko; Akita, Munetaka
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	23
Pages of publication	2760 - 2761
a	10.898 ± 0.006 Å
b	11.791 ± 0.008 Å
c	12.96 ± 0.008 Å
α	96.74 ± 0.02°
β	111.63 ± 0.02°
γ	95.51 ± 0.02°
Cell volume	1519.8 ± 1.6 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for significantly intense reflections	0.2532
Weighted residual factors for all reflections included in the refinement	0.2569
Goodness-of-fit parameter for all reflections included in the refinement	1.635
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180247 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113395.cif
114624	2014-05-28	cif/ Adding structures of 7113395, 7113396, 7113397, 7113398 via cif-deposit CGI script.	7113395.cif