Crystallography Open Database

Information card for entry 1520677

1520676 << 1520677 >> 1520678

Preview

Coordinates	1520677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H36 Br4 N4
Calculated formula	C15 Br4 N4
SMILES	[NH2+]1CCC[NH+]2CCC[NH2+]CCC[NH+](CCC1)CCC2.[Br-].[Br-].[Br-].[Br-]
Title of publication	Synthesis of [3(5)]Adamanzane, 1,5,9,13-Tetraazabicyclo[7.7.3]nonadecane, by Oxidative C‒N Cleavage of [3(6)]Adamanzane, 1,5,9,13- Tetraazatricyclo[7.7.3.3(5,13)]docosane and Crystal Structure of the Tetraprotonated Bromide Salt of [3(5)]Adamanzane.
Authors of publication	Springborg, Johan; Pretzmann, Ulla; Nielsen, Bente; Olsen, Carl Erik; Sotofte, Inger
Journal of publication	Acta Chemica Scandinavica
Year of publication	1998
Journal volume	52
Pages of publication	212 - 217
a	11.3 ± 0.003 Å
b	12.563 ± 0.003 Å
c	15.561 ± 0.006 Å
α	90°
β	90.29 ± 0.03°
γ	90°
Cell volume	2209 ± 1.2 Å³
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.2116
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
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.	1520677.cif
139672	2015-06-26	cif/ Adding structures of 1520677 via cif-deposit CGI script.	1520677.cif