Crystallography Open Database

Information card for entry 7038710

Preview

Coordinates	7038710.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Pd(Cl)(NCPh)(IPr)(ItBu)]BF4
Chemical name	chloro-benzonitrile-N,N?-bis-{2,6-(di-iso-propyl)phenyl}imidazol-2-ylidene-N,N?-(di-tert-butyl)imidazol-2-ylidene palladium (II) tetrafluoroborate
Formula	C46 H62 B Cl4 F4 N5 Pd
Calculated formula	C46 H62 B Cl4 F4 N5 Pd
SMILES	[Pd](Cl)([N]#Cc1ccccc1)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.[B](F)(F)(F)[F-]
Title of publication	Homoleptic and heteroleptic bis-NHC Cu(i) complexes as carbene transfer reagents.
Authors of publication	Santoro, Orlando; Lazreg, Faïma; Cordes, David B.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	12
Pages of publication	4970 - 4973
a	18.242 ± 0.003 Å
b	16.276 ± 0.002 Å
c	18.471 ± 0.003 Å
α	90°
β	115.779 ± 0.004°
γ	90°
Cell volume	4938.4 ± 1.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
181668 (current)	2016-04-05	cif/ Updating files of 7038709, 7038710 Original log message: Adding full bibliography for 7038709--7038710.cif.	7038710.cif
177622	2016-03-05	cif/ Adding structures of 7038709, 7038710 via cif-deposit CGI script.	7038710.cif