Crystallography Open Database

Information card for entry 1548080

Preview

Coordinates	1548080.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Zn4Et4(DPPA)4
Formula	C56 H60 O8 P4 Zn4
Calculated formula	C56 H60 O8 P4 Zn4
SMILES	[Zn]12([O]=P([O]3[Zn]4([O]5[Zn]3([O]=P([O]1[Zn]([O]=P5(c1ccccc1)c1ccccc1)([O]2P(=[O]4)(c1ccccc1)c1ccccc1)CC)(c1ccccc1)c1ccccc1)CC)CC)(c1ccccc1)c1ccccc1)CC
Title of publication	Simple phosphinate ligands access zinc clusters identified in the synthesis of zinc oxide nanoparticles
Authors of publication	Sebastian D. Pike; Edward R. White; Milo S. P. Shaffer; Charlotte K. Williams
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	13008
a	24.3886 ± 0.0005 Å
b	10.1308 ± 0.0002 Å
c	23.8034 ± 0.0005 Å
α	90°
β	110.684 ± 0.002°
γ	90°
Cell volume	5502.2 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for all reflections	0.0653
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	0.9733
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
203263 (current)	2017-11-17	cif/ Adding structures of 1548080 via cif-deposit CGI script.	1548080.cif