Crystallography Open Database

Information card for entry 1543610

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Structure parameters

Formula	C36 H52 Cl2 Cu N4 O8
Calculated formula	C36 H52 Cl2 Cu N4 O8
SMILES	[Cu]123[N]45Cc6ccccc6C[N]1([C@H]1[C@H]4CCCC1)[C@@H](CC[N]12Cc2ccccc2C[N]3([C@@H]2[C@@H]1CCCC2)[C@H](CC5)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis of new structurally constrained tetraaza macropolycyclic compounds containing two rigid bridges: Crystal structure and chemical properties of a copper(II) complex
Authors of publication	Shin-Geol Kang; Yun-Taek Lee; Hyungphil Chun; Kimoon Kim
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Pages of publication	315 - 319
a	17.109 ± 0.0003 Å
b	15.7941 ± 0.0002 Å
c	13.2947 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3592.51 ± 0.09 Å³
Cell temperature	238 ± 2 K
Ambient diffraction temperature	238 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543610.cif
211137	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	1543610.cif
184227	2016-07-05	cif/ Adding structures of 1543610 via cif-deposit CGI script.	1543610.cif