Crystallography Open Database

Information card for entry 4324436

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Structure parameters

Common name	copperphosphonate
Formula	C43 H52 Cu4 N4 O12 P
Calculated formula	C43 H52 Cu4 N4 O12 P
Title of publication	Rational Assembly of Soluble Copper(II) Phosphonates: Synthesis, Structure and Magnetism of Molecular Tetranuclear Copper(II) Phosphonates
Authors of publication	Vadapalli Chandrasekhar; Tapas Senapati; Atanu Dey; E. Carolina Sañudo
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	1420 - 1428
a	20.5332 ± 0.001 Å
b	18.2249 ± 0.0009 Å
c	24.15 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	9037.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4324436.cif
179347	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/44.	4324436.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324436.cif
41144	2012-03-12	../uploads/cif-deposit/cod/cif Adding structures of 4324436 via cif-deposit CGI script.	4324436.cif