Crystallography Open Database

Information card for entry 1559244

Preview

Coordinates	1559244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H34 Co N2 O6 P
Calculated formula	C21 H34 Co N2 O6 P
SMILES	[CH]12=[CH]([Co]34561([cH]1[cH]3[cH]4[cH]5[cH]61)[P](OC(C)C)(OC(C)C)OC(C)C)N(C(=O)N2C(=O)C)C(=O)C
Title of publication	CpCo(i) precatalysts for [2 + 2 + 2] cycloaddition reactions: synthesis and reactivity
Authors of publication	Fischer, Fabian; Pientka, Tobias; Jiao, Haijun; Spannenberg, Anke; Hapke, Marko
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	23
Pages of publication	8005 - 8014
a	17.748 ± 0.002 Å
b	8.4442 ± 0.0011 Å
c	16.239 ± 0.002 Å
α	90°
β	91.117 ± 0.002°
γ	90°
Cell volume	2433.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
260596 (current)	2021-01-07	cif/ Updating files of 1559240, 1559241, 1559242, 1559243, 1559244, 1559245 Original log message: Adding full bibliography for 1559240--1559245.cif.	1559244.cif
256965	2020-10-03	cif/ Adding structures of 1559240, 1559241, 1559242, 1559243, 1559244, 1559245 via cif-deposit CGI script.	1559244.cif