Crystallography Open Database

Information card for entry 4027691

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Structure parameters

Formula	C47 H53 Cd2 Cl4 N17 O20
Calculated formula	C47 H53 Cd2 Cl4 N17 O20
SMILES	[Cd]([OH2])([OH2])([n]1c2N(c3nc(N4c5nc(N(c6nc(N(c1ccc2)C)ccc6)c1nc(N(C)c2[n]([Cd]([OH2])([OH2])([N]#CC)[N]#CC)c(N(C)c6nc4ccc6)ccc2)ccc1)ccc5)ccc3)C)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis, Structure and Metal Binding Property of Internally 1,3-Arylene-Bridged Azacalix[6]aromatics
Authors of publication	Yi-Xin Fang; Liang Zhao; De-Xian Wang; Mei-Xiang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10073 - 10082
a	12.393 ± 0.003 Å
b	16.465 ± 0.003 Å
c	17.357 ± 0.005 Å
α	72.312 ± 0.013°
β	82.496 ± 0.016°
γ	68.093 ± 0.011°
Cell volume	3130 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027691.cif
178455	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027691.cif
81777	2013-04-17	cif/ Adding structures of 4027691 via cif-deposit CGI script.	4027691.cif