Crystallography Open Database

Information card for entry 7225244

Preview

Coordinates	7225244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C139 H155 N7 O26 Zn8
Calculated formula	C139 H155 N7 O26 Zn8
SMILES	[Zn]123(Oc4c5[O]1[Zn]16(Oc5c5cc4C(c4cc7c8O[Zn]9%10([O]%11[Zn]%12(Oc4c8%11)(Oc4c8cc(c(O3)c4[O]2%12)C(c2cc3c4O[Zn]%11([O]%12[Zn]%13%14(Oc%15c(C(c%16cc(C7CCCCCC)c7O[Zn]%17%18([O]%19[Zn]%20(Oc%16c7%19)([O]%14c7c(O%13)c(C3CCCCCC)cc(c7O%20)C(c3cc(c(O%10)c([O]9%18)c3O%17)C8CCCCCC)CCCCCC)[n]3ccccc3)[n]3ccccc3)CCCCCC)cc(c(O%11)c%12%15)C5CCCCCC)[n]3ccccc3)([O]6c4c2O1)[n]1ccccc1)CCCCCC)[OH2])[OH2])CCCCCC)[n]1ccccc1)[n]1ccccc1.n1ccccc1
Title of publication	Metal exchange study of pyrogallol[4]arene based dimers
Authors of publication	Kumari, Harshita; Mayhan, Collin M.; Barnes, Charles L.; Deakyne, Carol A.; Atwood, Jerry L.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	26
Pages of publication	4909
a	17.042 ± 0.01 Å
b	19.312 ± 0.011 Å
c	25.505 ± 0.015 Å
α	111.723 ± 0.008°
β	93.518 ± 0.008°
γ	102.47 ± 0.008°
Cell volume	7521 ± 8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3279
Residual factor for significantly intense reflections	0.1297
Weighted residual factors for significantly intense reflections	0.3363
Weighted residual factors for all reflections included in the refinement	0.446
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
185189 (current)	2016-08-07	cif/ Updating files of 7225244 Original log message: Adding full bibliography for 7225244.cif.	7225244.cif
182976	2016-05-17	cif/ Adding structures of 7225244 via cif-deposit CGI script.	7225244.cif