Crystallography Open Database

Information card for entry 7225662

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Structure parameters

Formula	C48 H30 F16 N6 O8 S2 Zn
Calculated formula	C48 H30 F16 N6 O8 S2 Zn
SMILES	c12=C(c3ccc4C(=c5ccc6[n]5[Zn]5([n]2c(cc1)C(=c1ccc(=C6c2c(F)c(F)c(F)c(F)c2F)n51)c1cc[n+](cc1)C)(n34)([OH]C)[OH]C)c1cc[n+](cc1)C)c1c(F)c(F)c(F)c(F)c1F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Synthesis, Structure, Electrochemical, DNA Interaction and Antimicrobial Studies of Fluorinated Trans-Dicationic Pyridinium Porphyrins
Authors of publication	Jagadeesan, Ramesh; Sujatha, Subramaniam; Arunkumar, Chellaiah
Journal of publication	RSC Adv.
Year of publication	2016
a	9.1236 ± 0.0004 Å
b	14.0611 ± 0.0007 Å
c	19.6345 ± 0.001 Å
α	90°
β	100.751 ± 0.001°
γ	90°
Cell volume	2474.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0841
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7225662.cif
183904	2016-06-24	cif/ Adding structures of 7225661, 7225662, 7225663, 7225664, 7225665 via cif-deposit CGI script.	7225662.cif