Crystallography Open Database

Information card for entry 4509395

Preview

Coordinates	4509395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H84 Cl12 N36 O18 Zn6
Calculated formula	C90 H84 Cl12 N36 O18 Zn6
SMILES	c1cc2cc[n]1[Zn](Cl)(Cl)[n]1ccc(cc1)NC(=O)N1CCN(C(=O)Nc3cc[n](cc3)[Zn](Cl)(Cl)[n]3ccc(cc3)NC(=O)N3CCN(C(=O)Nc4cc[n](cc4)[Zn](Cl)(Cl)[n]4ccc(cc4)NC(=O)N4CCN(C(=O)Nc5cc[n](cc5)[Zn](Cl)(Cl)[n]5ccc(cc5)NC(=O)N5CCN(C(=O)Nc6cc[n](cc6)[Zn](Cl)(Cl)[n]6ccc(cc6)NC(=O)N6CCN(C(=O)Nc7cc[n](cc7)[Zn](Cl)(Cl)[n]7ccc(cc7)NC(=O)N7CCN(C(=O)N2)C7=O)C6=O)C5=O)C4=O)C3=O)C1=O
Title of publication	Microporous Nanotubular Self-Assembly of a Molecular Chair
Authors of publication	Adarsh, N. N.; Kumar, D. Krishna; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	7
Pages of publication	2979
a	37.1385 ± 0.0014 Å
b	37.1385 ± 0.0014 Å
c	10.149 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	12122.8 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1175
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179629 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/93.	4509395.cif
97259	2014-01-29	cif/ Adding structures of 4509395 via cif-deposit CGI script.	4509395.cif