Crystallography Open Database

Information card for entry 4341798

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Structure parameters

Formula	C28 H38 F6 N6 O6 Pd S2
Calculated formula	C28 H38 F6 N6 O6 Pd S2
SMILES	[Pd]1([n]2c3CN(Cc4[n]1c(CN(Cc2ccc3)C(C)(C)C)ccc4)C(C)(C)C)([N]#CC)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	The Conformational Flexibility of the Tetradentate Ligand (tBu)N4 is Essential for the Stabilization of ((tBu)N4)Pd(III) Complexes.
Authors of publication	Khusnutdinova, Julia R.; Rath, Nigam P.; Mirica, Liviu M.
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141126065928000
a	11.1023 ± 0.0006 Å
b	16.3529 ± 0.0009 Å
c	19.2998 ± 0.0011 Å
α	90°
β	95.38 ± 0.003°
γ	90°
Cell volume	3488.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0465
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.164
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4341798.cif
179520	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/17.	4341798.cif
128223	2014-12-06	cif/ Adding structures of 4341798, 4341799, 4341800, 4341801, 4341802, 4341803 via cif-deposit CGI script.	4341798.cif