Crystallography Open Database

Information card for entry 4121276

Preview

Structure parameters

Formula	C30 H68 Cl3 Cu2 N2 Na7 O34 S12
Calculated formula	C30 H68 Cl3 Cu2 N2 Na7 O34 S12
SMILES	[Na+].S(=O)(=O)([O-])CCC[S](CC[N]12CC[S]3CCCS(=O)(=O)[O-])[Cu]23[S](CC1)CCCS(=O)(=O)[O-].Cl(=O)(=O)([O-])=O.[Na+].O.[Na+].[Na+].O=S(=O)([O-])CCC[S]1[Cu]23[N](CC1)(CC[S]2CCCS(=O)(=O)[O-])CC[S]3CCCS(=O)(=O)[O-].O.[Na+].O.[Na+].O.O=Cl(=O)(=O)[O-].[Na+].O=Cl(=O)(=O)[O-]
Title of publication	Robust Affinity Standards for Cu(I) Biochemistry
Authors of publication	Pritha Bagchi; M. Thomas Morgan; John Bacsa; Christoph J. Fahrni
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18549 - 18559
a	9.8246 ± 0.0015 Å
b	9.8488 ± 0.0015 Å
c	18.657 ± 0.003 Å
α	82.967 ± 0.002°
β	84.686 ± 0.002°
γ	64.474 ± 0.002°
Cell volume	1615.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121276.cif
179014	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12.	4121276.cif
107466	2014-03-19	cif/ Adding structures of 4121276 via cif-deposit CGI script.	4121276.cif