Crystallography Open Database

Information card for entry 7714160

Preview

Coordinates	7714160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H40 B Cl4 F4 Fe N2 P Pd
Calculated formula	C40 H40 B Cl4 F4 Fe N2 P Pd
SMILES	[Pd]1(=C(N([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]%10[cH]9[cH]8[cH]72)C)c2c(cccc2)C[N]1(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl
Title of publication	Synthesis and reactivity of Pd(II) imidoyl complexes obtained by insertion of isocyanoferrocene into the Pd-C bonds of orthopalladated precursors
Authors of publication	Franc, Michal; Vosahlo, Petr; Schulz, Jiří; Cisarova, Ivana; Štěpnička, Petr
Journal of publication	Dalton Transactions
Year of publication	2023
a	19.1161 ± 0.0007 Å
b	11.5322 ± 0.0004 Å
c	20.5774 ± 0.0008 Å
α	90°
β	116.782 ± 0.001°
γ	90°
Cell volume	4049.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
286838 (current)	2023-10-07	cif/ Adding structures of 7714153, 7714154, 7714155, 7714156, 7714157, 7714158, 7714159, 7714160, 7714161, 7714162 via cif-deposit CGI script.	7714160.cif