Crystallography Open Database

Information card for entry 1549282

Preview

Coordinates	1549282.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CoTpAd,MeOTf
Formula	C43 H58 B Co F3 N6 O3 S
Calculated formula	C43 H58 B Co F3 N6 O3 S
SMILES	[Co]12(OS(=O)(=O)C(F)(F)F)[n]3n(c(C)cc3C34CC5CC(C3)CC(C4)C5)[BH](n3[n]1c(cc3C)C13CC4CC(C1)CC(C3)C4)n1[n]2c(cc1C)C12CC3CC(C1)CC(C2)C3
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	11.3925 ± 0.0006 Å
b	16.9868 ± 0.0008 Å
c	21.7195 ± 0.0011 Å
α	94.871 ± 0.002°
β	98.674 ± 0.002°
γ	92.305 ± 0.002°
Cell volume	4134.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1549282.cif
207437	2018-04-23	cif/ Adding structures of 1549282, 1549283, 1549284, 1549285, 1549286, 1549287 via cif-deposit CGI script.	1549282.cif