Crystallography Open Database

Information card for entry 4509397

Preview

Coordinates	4509397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H42 Cl4 N18 O9 Zn2
Calculated formula	C45 H42 Cl4 N18 O9 Zn2
SMILES	c1ccc(c[n]1[Zn](Cl)(Cl)[n]1cccc(c1)NC(=O)N1C(=O)N(C(=O)Nc2ccc[n](c2)[Zn]([n]2cccc(c2)NC(=O)N2CCN(C2=O)C(=O)Nc2cccnc2)(Cl)Cl)CC1)NC(=O)N1CCN(C1=O)C(=O)Nc1cccnc1
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	31.71 ± 0.003 Å
b	7.8001 ± 0.0009 Å
c	20.153 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4984.7 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4509397.cif
97261	2014-01-29	cif/ Adding structures of 4509397 via cif-deposit CGI script.	4509397.cif