Crystallography Open Database

Information card for entry 7218104

Preview

Coordinates	7218104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H34 Cu N8 O8
Calculated formula	C38 H34 Cu N8 O8
SMILES	c1[nH]cc[n]1[Cu]([n]1c[nH]cc1)([n]1cc[nH]c1)([n]1c[nH]cc1)(OC(c1cccc2c1c(ccc2)C(=O)OC)=O)OC(=O)c1cccc2c1c(ccc2)C(=O)OC
Title of publication	Unusual solvent-mediated hydrolysis of dicarboxylate monoester ligands in copper(II) complexes toward simultaneous crystallization of new dicarboxylate derivatives
Authors of publication	Baruah, Jubaraj Bikash; Kirillov, Alexander M.; Nath, Jayanta K.
Journal of publication	RSC Adv.
Year of publication	2014
a	8.5178 ± 0.0013 Å
b	26.117 ± 0.004 Å
c	9.9434 ± 0.0016 Å
α	90°
β	125.233 ± 0.01°
γ	90°
Cell volume	1806.8 ± 0.5 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	0.1885
Residual factor for significantly intense reflections	0.1598
Weighted residual factors for significantly intense reflections	0.3678
Weighted residual factors for all reflections included in the refinement	0.3781
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
180512 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218104.cif
123736	2014-09-12	cif/ Adding structures of 7218102, 7218103, 7218104, 7218105, 7218106 via cif-deposit CGI script.	7218104.cif