Crystallography Open Database

Information card for entry 2311968

2311967 << 2311968 >> 2311969

Preview

Coordinates	2311968.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-μ-bromido-bis{[1-(cyclohepta-2,4,6-trien-2-yl-1-ylidene-κ<i>C</i>^1^)-3-(2,6-diisopropylphenyl)imidazol-4-in-2-ylidene]palladium(II)} bis(pentaiodide) dichloromethane monosolvate
Formula	C45 H50 Br2 Cl2 I10 N4 Pd2
Calculated formula	C44 H48 Br2 I10 N4 Pd2
SMILES	C12C(=CC=CC=C1)N1C(N(C=C1)c1c(cccc1C(C)C)C(C)C)=[Pd]1=2[Br][Pd]2(=C3C(=CC=CC=C3)N3C=2N(c2c(C(C)C)cccc2C(C)C)C=C3)[Br]1.I[I][I-][I]I.I[I][I-][I]I
Title of publication	Dimerization of a mixed-carbene Pd<sup>II</sup> dibromide complex by elemental iodine.
Authors of publication	Jandl, Christian; Pöthig, Alexander
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1131 - 1136
a	9.1277 ± 0.001 Å
b	13.5001 ± 0.0016 Å
c	14.6344 ± 0.0017 Å
α	113.316 ± 0.003°
β	103.239 ± 0.003°
γ	100.711 ± 0.003°
Cell volume	1533 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0491
Weighted residual factors for all reflections included in the refinement	0.0509
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
246191 (current)	2019-12-26	cif/ Adding structures of 2311968 via cif-deposit CGI script.	2311968.cif