Crystallography Open Database

Information card for entry 2022606

2022605 << 2022606 >> 2022607

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Structure parameters

Chemical name	5,9,14,18-Tetramethyl-1,4,10,13-tetraazacyclooctadeca-5,8,14,17-tetraene-7,16-dione
Formula	C18 H28 N4 O2
Calculated formula	C18 H28 N4 O2
SMILES	C1(=O)/C=C(/C)NCCN/C(=C\C(=O)/C=C(/C)NCCN/C(=C\1)C)C
Title of publication	Step-stool conformation of a cyclic Schiff base derived from ethylenediamine and heptane-2,4,6-trione: evidence for partial hydrolysis in metal coordination
Authors of publication	Ranaweera, Samantha A.; Bruno, Donnadieu; Henry, W. P.; White, Mark. G.
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	6
a	6.9163 ± 0.0004 Å
b	12.5609 ± 0.0008 Å
c	19.9264 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1731.11 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
275474 (current)	2022-05-17	cif/ hkl/ Adding structures of 2022606 via cif-deposit CGI script.	2022606.cif 2022606.hkl