Crystallography Open Database

Information card for entry 4114310

Preview

Coordinates	4114310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H48 Cu2 N6 O16 P2
Calculated formula	C12 H32 Cu2 N6 O16 P2
SMILES	C1[NH]2CC[NH]3[Cu]452[O](P(=O)([O-])O)[Cu]26([NH](CC3)CC[NH]2CC[NH]6CC[NH]4C1)[O]5P(=O)(O)[O-].O.O.O.O.O.O.O.O
Title of publication	Dicopper-[18]ane-N6 Complex as the Platform for Phosphate Monoester Binding
Authors of publication	Julia E. Barker; Yu Liu; Nicole D. Martin; Tong Ren
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13332 - 13333
a	7.3995 ± 0.0007 Å
b	10.71 ± 0.001 Å
c	17.683 ± 0.0017 Å
α	90°
β	99.086 ± 0.002°
γ	90°
Cell volume	1383.8 ± 0.2 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178914 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43.	4114310.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114310.cif
67607	2012-10-01	cif/ Adding structures of 4114310 via cif-deposit CGI script.	4114310.cif