Crystallography Open Database

Information card for entry 1541916

1541915 << 1541916 >> 1541917

Preview

Coordinates	1541916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H55 Cl3 Co N2 O4
Calculated formula	C81 H55 Cl3 Co N2 O4
SMILES	[Co]123([O]=C(/C=C/c4c5ccccc5cc5ccccc45)C=C(O1)/C=C/c1c4ccccc4cc4ccccc14)([O]=C(/C=C/c1c4ccccc4cc4ccccc14)C=C(O2)\C=C\c1c2ccccc2cc2ccccc12)[n]1ccccc1c1[n]3cccc1.C(Cl)(Cl)Cl
Title of publication	Multiscale study of mononuclear CoIISMMs based on curcuminoid ligands
Authors of publication	Díaz-Torres, Raúl; Menelaou, Melita; Roubeau, Olivier; Sorrenti, Alessandro; Brandariz-de-Pedro, Guillem; Sañudo, E. Carolina; Teat, Simon J.; Fraxedas, Jordi; Ruiz, Eliseo; Aliaga-Alcalde, Núria
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	4
Pages of publication	2793
a	17.249 ± 0.003 Å
b	16.9 ± 0.003 Å
c	22.44 ± 0.004 Å
α	90°
β	108.612 ± 0.003°
γ	90°
Cell volume	6199.3 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.155
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	0.943
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181580 (current)	2016-04-05	cif/ Updating files of 1541915, 1541916 Original log message: Adding full bibliography for 1541915--1541916.cif.	1541916.cif
173670	2016-01-08	cif/ Adding structures of 1541915, 1541916 via cif-deposit CGI script.	1541916.cif