Crystallography Open Database

Information card for entry 4506045

Preview

Coordinates	4506045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 Cu N6 O10
Calculated formula	C60 H60 Cu N6 O10
SMILES	C1(=O)c2cccc3cccc(c23)C(=O)N1C[C@H]1CC[C@H](C(=O)O[Cu]([n]2ccccc2)([n]2ccccc2)OC(=O)[C@H]2CC[C@H](CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC1.n1ccccc1.O.n1ccccc1.O
Title of publication	Metal(II) Complexes Derived from Conformation Flexible Cyclic Imide Tethered Carboxylic Acids: Syntheses, Supramolecular Structures, and Molecular Properties
Authors of publication	Singh, Devendra; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	2109
a	15.0683 ± 0.0007 Å
b	19.544 ± 0.001 Å
c	9.2955 ± 0.0005 Å
α	90°
β	103.023 ± 0.003°
γ	90°
Cell volume	2667.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1098
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179596 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/60.	4506045.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506045.cif
57487	2012-05-18	cif/ Adding structures of 4506045 via cif-deposit CGI script.	4506045.cif