Crystallography Open Database

Information card for entry 1559468

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Structure parameters

Chemical name	[3-(1,4,7,10-tetraazacyclododecam-1-yl)propan-1-amine]zinc(II)
Formula	C11 H27 Cl2 N5 O8 Zn
Calculated formula	C11 H27 Cl2 N5 O8 Zn
SMILES	[Zn]1234[NH2]CCC[N]53CC[NH]4CC[NH]2CC[NH]1CC5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Crystal Structure of [3-(1,4,7,10-Tetraazacyclododecan-1-yl)propan-1-amine]zinc(II) Bis(perchlorate), [Zn<sup>II</sup>L](ClO<sub>4</sub>)<sub>2</sub>
Authors of publication	ICHIMARU, Yoshimi; IMAI, Masanori; FUJIOKA, Haruto; HIEDA, Yuhzo; KOIKE, Tohru; KUROSAKI, Hiromasa; KATO, Koichi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2020
Journal volume	36
Journal issue	0
Pages of publication	43 - 44
a	9.0997 ± 0.0001 Å
b	14.0995 ± 0.0002 Å
c	14.9908 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1923.34 ± 0.04 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93.15 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0218
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0535
Weighted residual factors for all reflections included in the refinement	0.0538
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559468.cif
258999	2020-11-06	cif/ Adding structures of 1559468 via cif-deposit CGI script.	1559468.cif