Crystallography Open Database

Information card for entry 4332558

Preview

Coordinates	4332558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H33 N5 O6 Zn
Calculated formula	C34 H33 N5 O6 Zn
SMILES	[Zn]123([O]=C(O1)c1ccc(N(C)C)cc1)([O]=C(O2)c1ccc(N(C)C)cc1)[n]1ccccc1c1[n]3cccc1.O=N(=O)c1ccccc1
Title of publication	Self-Assembly of a Luminescent Zinc(II) Complex: a Supramolecular Host−Guest Fluorescence Signaling System for Selective Nitrobenzene Inclusion
Authors of publication	Das, Sanjib; Bharadwaj, Parimal K.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	14
Pages of publication	5257 - 5259
a	8.18 ± 0.005 Å
b	27.217 ± 0.005 Å
c	13.89 ± 0.005 Å
α	90 ± 0.005°
β	95.044 ± 0.005°
γ	90 ± 0.005°
Cell volume	3080 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4332558.cif
98386	2014-01-30	cif/ Adding structures of 4332557, 4332558 via cif-deposit CGI script.	4332558.cif