Crystallography Open Database

Information card for entry 7113396

Preview

Coordinates	7113396.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 4a BF4
Formula	C32.5 H35 B Cl F4 Ir N3 P Pd
Calculated formula	C32.5 H35 B Cl F4 Ir N3 P Pd
SMILES	[Ir]1234([P](Cc5n1[n]1[Pd]67([n]8c(c1c5)cccc8)[CH2]=[CH]6C7)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.ClCCl.[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	13.877 ± 0.009 Å
b	14.786 ± 0.013 Å
c	16.189 ± 0.014 Å
α	83.74 ± 0.04°
β	79.66 ± 0.03°
γ	88.57 ± 0.03°
Cell volume	3248 ± 5 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2412
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.2056
Goodness-of-fit parameter for all reflections included in the refinement	0.662
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113396.cif
114624	2014-05-28	cif/ Adding structures of 7113395, 7113396, 7113397, 7113398 via cif-deposit CGI script.	7113396.cif