Crystallography Open Database

Information card for entry 7226785

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Structure parameters

Formula	C30 H38 N6 O8 Zn2
Calculated formula	C30 H38 N6 O8 Zn2
SMILES	c12c3cc(C(C)(C)C)cc2C=[N]2CCC[N]4=Cc5c6[O]7[Zn]8([N](=C3)CCC[N]8=Cc6cc(c5)C(C)(C)C)([O]1[Zn]247ON(=O)=O)ON(=O)=O
Title of publication	Macrocyclization of N, N′-propylenebis(3-formyl-5-tert butylsalicylaldimine): a ratiometric fluorescence chemodosimeter for ZnII
Authors of publication	Das, Debasis; Das, Sudhanshu; Adhikary, Jaydeep; Chakraborty, Prateeti; Chakraborty, Tonmoy
Journal of publication	RSC Adv.
Year of publication	2016
a	7.1937 ± 0.0015 Å
b	19.343 ± 0.004 Å
c	11.985 ± 0.003 Å
α	90°
β	103.105 ± 0.009°
γ	90°
Cell volume	1624.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226785.cif
187300	2016-10-12	cif/ Adding structures of 7226784, 7226785 via cif-deposit CGI script.	7226785.cif