Crystallography Open Database

Information card for entry 1559245

Preview

Coordinates	1559245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 Co N O5 P
Calculated formula	C33 H29 Co N O5 P
SMILES	C1(=O)[CH]2=[CH](C(=O)O1)[Co]13452([cH]2[cH]5[cH]4[cH]3[cH]12)[P]1(N(CC)CC)Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1
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	10.7864 ± 0.0006 Å
b	11.5313 ± 0.0007 Å
c	22.3359 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2778.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1559245.cif
256965	2020-10-03	cif/ Adding structures of 1559240, 1559241, 1559242, 1559243, 1559244, 1559245 via cif-deposit CGI script.	1559245.cif