Crystallography Open Database

Information card for entry 4114312

Preview

Coordinates	4114312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H54 Cu2 N6 O17 P2
Calculated formula	C18 H44 Cu2 N6 O17 P2
SMILES	[Cu]1234[NH]5CC[NH]6[Cu]7([NH](CC[NH]2CC[NH]1CC5)CC[NH]7CC6)([O]3P(=O)([O-])OC(CO)CO)[O]4P(=O)([O-])OC(CO)CO.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	23.187 ± 0.008 Å
b	8.135 ± 0.002 Å
c	18.158 ± 0.007 Å
α	90°
β	106.72 ± 0.02°
γ	90°
Cell volume	3280.3 ± 1.9 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1588
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4114312.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114312.cif
67609	2012-10-01	cif/ Adding structures of 4114312 via cif-deposit CGI script.	4114312.cif