Crystallography Open Database

Information card for entry 4114311

Preview

Coordinates	4114311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H52 Cu2 N6 O14 P2
Calculated formula	C24 H40 Cu2 N6 O14 P2
SMILES	P(=O)([O]1[Cu]234[NH]5CC[NH]2CC[NH]2CC[NH]6CC[NH](CC[NH]4CC5)[Cu]126[O]3P(=O)([O-])Oc1ccccc1)(Oc1ccccc1)[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	11.4848 ± 0.0007 Å
b	16.6537 ± 0.0009 Å
c	18.2556 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3491.6 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0929
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4114311.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114311.cif
67608	2012-10-01	cif/ Adding structures of 4114311 via cif-deposit CGI script.	4114311.cif