Crystallography Open Database

Information card for entry 1549284

Preview

Coordinates	1549284.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CoTptBuOTf
Chemical name	CoTptBuOTf
Formula	C26 H44 B Co F3 N6 O4 S
Calculated formula	C26 H44 B Co F3 N6 O4 S
SMILES	[Co]12(OS(=O)(=O)C(F)(F)F)[n]3n(ccc3C(C)(C)C)[BH](n3[n]1c(cc3)C(C)(C)C)n1[n]2c(cc1)C(C)(C)C.O(CC)CC
Title of publication	Isolable iodosylarene and iodoxyarene adducts of Co and their O-atom transfer and C-H activation reactivity.
Authors of publication	Hill, Ethan A.; Kelty, Margaret L.; Filatov, Alexander S.; Anderson, John S.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	19
Pages of publication	4493 - 4499
a	10.4361 ± 0.001 Å
b	20.2414 ± 0.0018 Å
c	15.3862 ± 0.0014 Å
α	90°
β	91.209 ± 0.003°
γ	90°
Cell volume	3249.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0337
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
228744 (current)	2019-11-17	cif/ Updating files of 1549282, 1549283, 1549284, 1549285, 1549286, 1549287 Original log message: Adding full bibliography for 1549282--1549287.cif.	1549284.cif
207437	2018-04-23	cif/ Adding structures of 1549282, 1549283, 1549284, 1549285, 1549286, 1549287 via cif-deposit CGI script.	1549284.cif