Crystallography Open Database

Information card for entry 4335928

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Structure parameters

Formula	C24 H25 Cu3 N11 O7
Calculated formula	C24 H25 Cu3 N11 O7
SMILES	[Cu]12([OH]3[Cu]([n]4n([Cu]3([n]3ccccc3)[n]3n2ccc3)ccc4)([n]2n1ccc2)[n]1ccccc1)[n]1ccccc1.O=N(=O)[O-].O=N(=O)[O-]
Title of publication	An Unprecedented Octadecanuclear Copper(II) Pyrazolate-Phosphonate Nanocage: Synthetic, Structural, Magnetic, and Mechanistic Study
Authors of publication	Javeed Ahmad Sheikh; Himanshu Sekhar Jena; Amit Adhikary; Sajal Khatua; Sanjit Konar
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	9717 - 9719
a	14.18 ± 0.01 Å
b	23.34 ± 0.016 Å
c	10.729 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3551 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	34
Hermann-Mauguin space group symbol	P n n 2
Hall space group symbol	P 2 -2n
Residual factor for all reflections	0.0996
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1921
Weighted residual factors for all reflections included in the refinement	0.2129
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335928.cif
179462	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/59.	4335928.cif
101882	2014-02-18	cif/ Adding structures of 4335928 via cif-deposit CGI script.	4335928.cif