Crystallography Open Database

Information card for entry 4331008

Preview

Coordinates	4331008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H56 Cu2 F6 N12 O8 S2
Calculated formula	C60 H56 Cu2 F6 N12 O8 S2
SMILES	c12[n](c(c(n1C)c1ccccc1)c1ccccc1)[Cu]13[n]4c([C@@]2(OC)c2[n](cccc2)[Cu]23[n]3c(n(c(c3c3ccccc3)c3ccccc3)C)[C@@](OC)(c3[n]1cccc3)c1[n]2ccn1C)n(cc4)C.FC(S(=O)(=O)[O-])(F)F.N#CC.FC(F)(F)S(=O)(=O)[O-].N#CC
Title of publication	Chiral Tripodal Ligand Containing Three N-Heterocyclic Donor Functions and Its Copper Complexes: Crystallization of [LCuI]22+/[L2CuII]2+ Stereoisomers and Tyrosinase Activity
Authors of publication	Aline Arnold; Christian Limberg; Ramona Metzinger
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12210 - 12217
a	10.4711 ± 0.0016 Å
b	12.6057 ± 0.0016 Å
c	13.248 ± 0.002 Å
α	104.122 ± 0.011°
β	106.123 ± 0.011°
γ	110.913 ± 0.01°
Cell volume	1450 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0677
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4331008.cif
80469	2013-04-07	cif/ Adding structures of 4331008 via cif-deposit CGI script.	4331008.cif