Crystallography Open Database

Information card for entry 7712220

Preview

Coordinates	7712220.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ir-Pd-I3-L
Formula	C35 H41 I3 Ir N7 Pd
Calculated formula	C35 H41 I3 Ir N7 Pd
SMILES	[Ir]12345(I)([c]6([c]3([c]1([c]5([c]46C)C)C)C)C)c1cccc3c1c(c1n(n[n+](c21)CC)C)ccc3c1c([Pd](I)(I)[n]2ccccc2)n(n[n+]1C)CC
Title of publication	A naphthalene-based heterobimetallic triazolylidene Ir<sup>III</sup>/Pd<sup>II</sup> complex: regioselective to regiospecific C-H activation, tandem catalysis and a copper-free Sonogashira reaction.
Authors of publication	Majumder, Adhir; Naskar, Rajat; Roy, Pallabi; Mondal, Bhaskar; Garai, Somenath; Maity, Ramananda
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	8
Pages of publication	2272 - 2281
a	14.4972 ± 0.0006 Å
b	16.568 ± 0.0006 Å
c	15.779 ± 0.0006 Å
α	90°
β	92.497 ± 0.002°
γ	90°
Cell volume	3786.4 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1241
Residual factor for significantly intense reflections	0.101
Weighted residual factors for significantly intense reflections	0.2339
Weighted residual factors for all reflections included in the refinement	0.2485
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283238 (current)	2023-05-05	cif/ Updating files of 7712220 Original log message: Adding full bibliography for 7712220.cif.	7712220.cif
280682	2023-01-31	cif/ Adding structures of 7712220 via cif-deposit CGI script.	7712220.cif