Crystallography Open Database

Information card for entry 1520138

1520137 << 1520138 >> 1520139

Preview

Coordinates	1520138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 Cu N4 O3
Calculated formula	C36 H42 Cu N4 O3
SMILES	[Cu]123[NH](Cc4ccccc4)[C@H](C(=O)N1CCCN2C(=O)[C@@H]([NH]3Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.OC
Title of publication	Copper(ii) complexes of macrocyclic and open-chain pseudopeptidic ligands: synthesis, characterization and interaction with dicarboxylates.
Authors of publication	Faggi, Enrico; Gavara, Raquel; Bolte, Michael; Fajarí, Lluís; Juliá, Luís; Rodríguez, Laura; Alfonso, Ignacio
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	28
Pages of publication	12700 - 12710
a	10.0943 ± 0.0008 Å
b	15.9068 ± 0.001 Å
c	19.5472 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3138.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
143677 (current)	2015-07-11	cif/ Updating files of 1520138, 1520139 Original log message: Adding full bibliography for 1520138--1520139.cif.	1520138.cif
137566	2015-05-30	cif/ Adding structures of 1520138, 1520139 via cif-deposit CGI script.	1520138.cif