Crystallography Open Database

Information card for entry 1516466

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Coordinates	1516466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134 H142 Cl20 N68 O89 Zn4
Calculated formula	C132 H142 Cl20 N68 O89 Zn4
SMILES	[Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O=C1N2C3N4C(=O)N5C3N1CN1C3N(C5)C(=O)N5C3N(C1=O)CN1C3N(C5)C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13C%14N(C(=O)N(C%12%14)CN%12C%11C%10N(C%12=O)CN%10C9C8N(C%10=O)CN8C7C6N(C8=O)CN(C35)C1=O)CN1C3N(C%13)C(=O)N(C3N(C1=O)C2)C4.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N(C4)C4N(C2)C(=O)N(C%104)CN2C9C8N(C2=O)CN2C7C6N(C2=O)CN2C(=O)N(C3)C1C52.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[n+]1(CCCCCCCC[n+]2ccc(cc2)c2cc[n+](cc2)CCCC)ccc(cc1)c1cc[n+](cc1)CCCC
Title of publication	Unprecedented Cucurbituril-Based Ternary Host-Guest Supramolecular Polymers Mediated through Included Alkyl Chains
Authors of publication	Xiao, Xin; Sun, Nana; Qi, Dongdong; Jiang, Jianzhuang
Journal of publication	Polymer Chemistry
Year of publication	2014
Journal volume	5
Journal issue	18
Pages of publication	5211 - 5217
a	23.2417 ± 0.0011 Å
b	17.5255 ± 0.0006 Å
c	30.5983 ± 0.0011 Å
α	90°
β	108.234 ± 0.004°
γ	90°
Cell volume	11837.5 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.2533
Residual factor for significantly intense reflections	0.1126
Weighted residual factors for significantly intense reflections	0.2764
Weighted residual factors for all reflections included in the refinement	0.3785
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516466.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	1516466.cif
115015	2014-06-01	cif/ Adding structures of 1516465, 1516466 via cif-deposit CGI script.	1516466.cif