Crystallography Open Database

Information card for entry 1559406

Preview

Coordinates	1559406.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5,5,11,11,17,17,23,23-Octamethyl-1,3,7,9,13,15,19,21-octaazaquinquecyclo [19.3.1.1(3,7).1(9,13).1(15,19)]octacosane
Formula	C28 H56 N8
Calculated formula	C28 N8
SMILES	C1N2CN(CC(C2)(C)C)CN2CN(CN3CN(CC(C3)(C)C)CN3CN1CC(C3)(C)C)CC(C2)(C)C
Title of publication	The Preparation and Conformational Studies of 5,5,11,11,17,17,23,23-Octamethyl-1,3,7,9,13,15,19,21-octaazaquinquecyclo [19.3.1.1(3,7).1(9,13).1(15,19)]octacosane
Authors of publication	Dale, Johannes; Rise, Frode; Romming, Christian; Sigvartsen, Turid
Journal of publication	Acta Chemica Scandinavica
Year of publication	1992
Journal volume	46
Pages of publication	1200 - 1203
a	21.728 ± 0.003 Å
b	14.32 ± 0.003 Å
c	10.454 ± 0.004 Å
α	90°
β	106.23 ± 0.02°
γ	90°
Cell volume	3123.1 ± 1.5 Å³
Ambient diffraction temperature	123 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.048
Goodness-of-fit parameter for all reflections included in the refinement	2.47
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
258579 (current)	2020-10-23	cif/ Adding structures of 1559406 via cif-deposit CGI script.	1559406.cif