Crystallography Open Database

Information card for entry 7027750

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Structure parameters

Formula	C23 H26 Cd Cl2 N4 O12
Calculated formula	C23 H26 Cd Cl2 N4 O12
SMILES	[Cd]123([OH2])([OH2])[n]4c5cccc4C=[N]1c1ccccc1OCC[NH]2CCOc1ccccc1[N]3=C5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Zinc and cadmium complexes of an 18-membered N4O2 oxaaza-Schiff base macrocycle and the corresponding reduced form †
Authors of publication	Adams, Harry; Bastida, Rufina; Fenton, David E.; Macías, Alejandro; Spey, Sharon E.; Valencia, Laura
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	23
Pages of publication	4131
a	31.382 ± 0.007 Å
b	10.683 ± 0.002 Å
c	18.127 ± 0.004 Å
α	90°
β	116.983 ± 0.006°
γ	90°
Cell volume	5416 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7027750.cif
179983	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/77.	7027750.cif
95719	2014-01-28	cif/ Adding structures of 7027748, 7027749, 7027750, 7027751, 7027752, 7027753 via cif-deposit CGI script.	7027750.cif