Crystallography Open Database

Information card for entry 1519809

1519808 << 1519809 >> 1519810

Preview

Coordinates	1519809.cif
External links	PubChem

Structure parameters

Formula	C22 H48 N8 O6
Calculated formula	C22 H48 N8 O6
SMILES	O=C(N)CCN1CCN(CCN(CCN(CCC(=O)N)CC1)CCC(=O)N)CCC(=O)N.OC.OC
Title of publication	C20H40N8O4 . 2(CH4O)
Authors of publication	Taylor, P. G.; Male, Louise; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	334
a	8.8971 ± 0.0004 Å
b	9.597 ± 0.0004 Å
c	9.8882 ± 0.0003 Å
α	64.918 ± 0.002°
β	81.546 ± 0.002°
γ	68.435 ± 0.002°
Cell volume	711.13 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519809.cif
137111	2015-05-21	cif/ Adding structures of 1519809 via cif-deposit CGI script.	1519809.cif