Crystallography Open Database

Information card for entry 2311507

Preview

Coordinates	2311507.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(μ~2~-4-bromo-2-[({2-[({2-[(5-bromo-2-oxidobenzylidene)amino]ethyl}sulfanyl)sulfonyl]ethyl}imino)methyl]phenolato)dicopper(II) dimethylformamide disolvate
Formula	C42 H46 Br4 Cu2 N6 O10 S4
Calculated formula	C42 H46 Br4 Cu2 N6 O10 S4
SMILES	N(C)(C=O)C.Brc1ccc2c(c1)C=[N]1[Cu]3([N](=Cc4c(O3)ccc(Br)c4)CCS(=O)(=O)SCC[N]3=Cc4c(ccc(c4)Br)O[Cu]43[N](=Cc3c(O4)ccc(Br)c3)CCS(=O)(=O)SCC1)O2.CN(C=O)C
Title of publication	Crystal structure of bis(μ<sub>2</sub>-4-bromo-2-[({2-[({2-[(5-bromo-2-oxidobenzylidene)amino]ethyl}sulfanyl)sulfonyl]ethyl}imino)methyl]phenolato)dicopper(II) dimethylformamide disolvate.
Authors of publication	Rusanova, Julia A.; Bederak, Dmytro
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1797 - 1800
a	10.914 ± 0.0004 Å
b	12.1104 ± 0.0005 Å
c	12.2394 ± 0.0005 Å
α	95.62 ± 0.002°
β	116.098 ± 0.002°
γ	114.545 ± 0.002°
Cell volume	1241.05 ± 0.1 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1343
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
245942 (current)	2019-12-25	cif/ Adding structures of 2311507 via cif-deposit CGI script.	2311507.cif