Crystallography Open Database

Information card for entry 1548081

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Structure parameters

Chemical name	Zn4O(DMeOPPA)6
Formula	C98 H100 O25 P6 Zn4
Calculated formula	C98 H100 O25 P6 Zn4
SMILES	c1ccc(cc1)C.Cc1ccccc1.c1(ccc(cc1)OC)P1(c2ccc(cc2)OC)=[O][Zn]23[O]45[Zn]6([O]=P(c7ccc(cc7)OC)(c7ccc(cc7)OC)O[Zn]5([O]=P(c5ccc(cc5)OC)(c5ccc(cc5)OC)O[Zn]4([O]=P(c4ccc(cc4)OC)(c4ccc(cc4)OC)O6)[O]=P(c4ccc(cc4)OC)(c4ccc(cc4)OC)O3)[O]=P(c3ccc(cc3)OC)(c3ccc(cc3)OC)O2)O1
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	26.8366 ± 0.0004 Å
b	19.619 ± 0.0003 Å
c	18.5191 ± 0.0003 Å
α	90°
β	94.853 ± 0.0014°
γ	90°
Cell volume	9715.5 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.0599
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for all reflections	0.0981
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.0132
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
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.	1548081.cif
203264	2017-11-17	cif/ Adding structures of 1548081 via cif-deposit CGI script.	1548081.cif