Crystallography Open Database

Information card for entry 4032066

4032065 << 4032066 >> 4032067

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Structure parameters

Chemical name	1,4,8,11-tetra(prop-2-yn-1-yl)-1,4,8,11-tetraazacyclotetradecane-1,8-diium perchlorate
Formula	C22 H34 Cl2 N4 O8
Calculated formula	C22 H34 Cl2 N4 O8
SMILES	C1C[NH+](CCCN(CC[NH+](CCCN1CC#C)CC#C)CC#C)CC#C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	A direct method for the N-tetraalkylation of azamacrocycles
Authors of publication	Counsell, Andrew J.; Jones, Angus T.; Todd, Matthew H.; Rutledge, Peter J.
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2016
Journal volume	12
Pages of publication	2457
a	9.7218 ± 0.0003 Å
b	14.1376 ± 0.0002 Å
c	10.2523 ± 0.0002 Å
α	90°
β	115.65 ± 0.003°
γ	90°
Cell volume	1270.25 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.041
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032066.cif
188573	2016-11-19	cif/ Adding structures of 4032066 via cif-deposit CGI script.	4032066.cif