Crystallography Open Database

Information card for entry 4341799

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Structure parameters

Formula	C29 H39 F9 N6 O9 Pd S3
Calculated formula	C29 H39 F9 N6 O9 Pd S3
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	13.0607 ± 0.001 Å
b	14.1701 ± 0.0011 Å
c	21.3592 ± 0.0015 Å
α	89.532 ± 0.004°
β	84.959 ± 0.004°
γ	88.827 ± 0.004°
Cell volume	3936.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1072
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.2208
Weighted residual factors for all reflections included in the refinement	0.2359
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4341799.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.	4341799.cif
128223	2014-12-06	cif/ Adding structures of 4341798, 4341799, 4341800, 4341801, 4341802, 4341803 via cif-deposit CGI script.	4341799.cif