Crystallography Open Database

Information card for entry 4114842

Preview

Coordinates	4114842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Cu N4 O6
Calculated formula	C28 H26 Cu N4 O6
SMILES	c1cc(cc[n]1[Cu]([n]1ccc(cc1)NC(=O)c1ccccc1)(OC(=O)C)OC(=O)C)NC(=O)c1ccccc1
Title of publication	Engineering the Structure and Magnetic Properties of Crystalline Solids via the Metal-Directed Self-Assembly of a Versatile Molecular Building Unit
Authors of publication	Juan C. Noveron; Myoung Soo Lah; Rico E. Del Sesto; Atta M. Arif; Joel S. Miller; Peter J. Stang
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	6613 - 6625
a	8.0203 ± 0.0002 Å
b	8.7561 ± 0.0003 Å
c	9.8058 ± 0.0003 Å
α	76.776 ± 0.002°
β	75.4011 ± 0.0018°
γ	83.5565 ± 0.0014°
Cell volume	647.63 ± 0.03 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178919 (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 4/11/48.	4114842.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114842.cif
68206	2012-10-19	cif/ Adding structures of 4114842 via cif-deposit CGI script.	4114842.cif