Crystallography Open Database

Information card for entry 4344699

Preview

Coordinates	4344699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H78 Cu2 F6 N6 O8 S2
Calculated formula	C38 H78 Cu2 F6 N6 O8 S2
SMILES	C1[N]2(CC[N]3(C(C)(C)C)[Cu]42([O]2[O]4[Cu]452[N]2(CC[N]4(CC[N]5(CC2)C(C)(C)C)C(C)(C)C)C(C)(C)C)[N](C1)(CC3)C(C)(C)C)C(C)(C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Synthesis and Catalytic Reactivity of a Dicopper(II) μ-η(2):η(2)-Peroxo Species Supported by 1,4,7-Tri-tert-butyl-1,4,7-triazacyclononane.
Authors of publication	Karahalis, Gregory J.; Thangavel, Arumugam; Chica, Bryant; Bacsa, John; Dyer, R. Brian; Scarborough, Christopher C.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	3
Pages of publication	1102 - 1107
a	10.9185 ± 0.0016 Å
b	10.9583 ± 0.0016 Å
c	12.4586 ± 0.0018 Å
α	70.464 ± 0.002°
β	65.2057 ± 0.0019°
γ	60.4756 ± 0.0019°
Cell volume	1162 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0746
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
175576 (current)	2016-02-04	cif/ Adding structures of 4344698, 4344699, 4344700 via cif-deposit CGI script.	4344699.cif