Crystallography Open Database

Information card for entry 1543520

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Structure parameters

Formula	C57 H86 N2 Pd Zn4
Calculated formula	C57 H86 N2 Pd Zn4
Title of publication	Zn⋯Zn interactions at nickel and palladium centers
Authors of publication	Freitag, Kerstin; Molon, Mariusz; Jerabek, Paul; Dilchert, Katharina; Rösler, Christoph; Seidel, Rüdiger W.; Gemel, Christian; Frenking, Gernot; Fischer, Roland A.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	10
Pages of publication	6413
a	25.6662 ± 0.0006 Å
b	25.5792 ± 0.0006 Å
c	35.0042 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	22981 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.127
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543520.cif
187022	2016-10-08	cif/ Updating files of 1543516, 1543517, 1543518, 1543519, 1543520 Original log message: Adding full bibliography for 1543516--1543520.cif.	1543520.cif
183891	2016-06-24	cif/ Adding structures of 1543516, 1543517, 1543518, 1543519, 1543520 via cif-deposit CGI script.	1543520.cif