Crystallography Open Database

Information card for entry 1549487

Preview

Coordinates	1549487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H44 Co N3 O11
Calculated formula	C46 H44 Co N3 O11
SMILES	[Co]1234([O]=C(OC4C(=O)OCC)c4ccc(cc4)C(=O)C)[n]4c5cccc4C[NH]1Cc1c3c(ccc1)C[NH]2C5.[O-]C(=O)c1ccc(cc1)C(=O)C.OC(=O)c1ccc(cc1)C(=O)C
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	11.93 ± 0.009 Å
b	14.213 ± 0.011 Å
c	17.277 ± 0.013 Å
α	98.862 ± 0.012°
β	101.804 ± 0.013°
γ	112.978 ± 0.012°
Cell volume	2550 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2032
Residual factor for significantly intense reflections	0.1128
Weighted residual factors for significantly intense reflections	0.3113
Weighted residual factors for all reflections included in the refinement	0.3833
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	1549487.cif
208012	2018-05-29	cif/ Adding structures of 1549484, 1549485, 1549486, 1549487 via cif-deposit CGI script.	1549487.cif