Crystallography Open Database

Information card for entry 1549484

Preview

Coordinates	1549484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 Br Co N3 O4
Calculated formula	C24 H31 Br Co N3 O4
SMILES	[Br-].[Co]1234([O]=C(OC4C(=O)OCC)C(C)(C)C)[n]4c5cccc4C[NH]1Cc1cccc(c31)C[NH]2C5
Title of publication	Mechanistic insights into the S<sub>N</sub>2-type reactivity of aryl-Co(iii) masked-carbenes for C-C bond forming transformations.
Authors of publication	Planas, O.; Roldán-Gómez, S; Martin-Diaconescu, V; Luis, J. M.; Company, A.; Ribas, X.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	26
Pages of publication	5736 - 5746
a	10.302 ± 0.004 Å
b	10.479 ± 0.004 Å
c	12.612 ± 0.004 Å
α	72.875 ± 0.006°
β	70.7 ± 0.006°
γ	76.245 ± 0.006°
Cell volume	1213.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.1998
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
228710 (current)	2019-11-17	cif/ Updating files of 1549484, 1549485, 1549486, 1549487 Original log message: Adding full bibliography for 1549484--1549487.cif.	1549484.cif
208012	2018-05-29	cif/ Adding structures of 1549484, 1549485, 1549486, 1549487 via cif-deposit CGI script.	1549484.cif