Crystallography Open Database

Information card for entry 4348377

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Structure parameters

Formula	C36 H44 Cd N4 O6
Calculated formula	C36 H44 Cd N4 O6
SMILES	[Cd]123(Oc4c(C[N]2(CC[N]3(Cc2c(O1)c(ccc2)c1c(O)cccc1)C)C)cccc4c1c(O)cccc1)([O]=CN(C)C)[O]=CN(C)C
Title of publication	A Biphenol-Based Chemosensor for Zn(II) and Cd(II) Metal Ions: Synthesis, Potentiometric Studies, and Crystal Structures.
Authors of publication	Ambrosi, Gianluca; Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Macedi, Eleonora; Micheloni, Mauro; Paoli, Paola; Rossi, Patrizia
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	15
Pages of publication	7676 - 7687
a	11.4735 ± 0.0003 Å
b	16.7897 ± 0.0005 Å
c	17.6792 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3405.66 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0816
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4348377.cif
232894	2019-11-23	cif/ Adding structures of 4348375, 4348376, 4348377, 4348378, 4348379 via cif-deposit CGI script.	4348377.cif