Crystallography Open Database

Information card for entry 1520548

1520547 << 1520548 >> 1520549

Preview

Coordinates	1520548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H63 Cl8 N8 O1.5 Zn2
Calculated formula	C28 Cl8 N8 O2 Zn2
SMILES	[Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].O.O.[NH+]12CC[NH+]3CCN(CCN(CC1)CCC3)CCC[NH+]1CC[NH+]3CCN(CCN(CC1)CCC3)CCC2
Title of publication	Synthesis of [3(2)]Bis([2(4).3(1)]adamanzane), 1,4,8,11,15,18,22,25-Octaazapentacyclo[20.6.2.2(4,25).2(8,15).2(11,18)] hexatriacontane, and Crystal Structure of the Tetrachlorozincate Salt of the Tetraprotonated Octaamine
Authors of publication	Springborg, Johan; Nielsen, Bente; Olsen, Carl Erik; Sotofte, Inger
Journal of publication	Acta Chemica Scandinavica
Year of publication	1999
Journal volume	53
Pages of publication	985 - 991
a	11.434 ± 0.002 Å
b	9.617 ± 0.002 Å
c	18.981 ± 0.004 Å
α	90°
β	100 ± 0.03°
γ	90°
Cell volume	2055.5 ± 0.7 Å³
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520548.cif
139283	2015-06-17	cif/ Adding structures of 1520548 via cif-deposit CGI script.	1520548.cif