Crystallography Open Database

Information card for entry 4134371

Preview

Coordinates	4134371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H84 Cl Co N4 O20 S
Calculated formula	C62 H84 Cl Co N4 O20 S
SMILES	C1(CC(C1)S(=O)(=O)c1ccccc1)[Co]123[N]4=C5C(=C6[C@](C)(CCC(=O)OC)[C@H]([C@H]([C@]7([C@]([C@@H](C(C(=C8[C@@]([C@@H](C(C=C4C([C@@H]5CCC(=O)OC)(C)C)=[N]18)CCC(=O)OC)(C)CC(=O)OC)C)=[N]27)CCC(=O)OC)(CC(=O)OC)C)C)N36)CC(=O)OC)C.[O-]Cl(=O)(=O)=O
Title of publication	Polarity-Reversal Strategy for Functionalization of Electrophilic Strained Molecules via Light-Driven Cobalt Catalysis.
Authors of publication	Ociepa, Micha; Wierzba, Aleksandra J.; Turkowska, Joanna; Gryko, Dorota
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	9.5732 ± 0.0002 Å
b	12.8414 ± 0.0003 Å
c	13.5828 ± 0.0002 Å
α	95.53 ± 0.002°
β	105.779 ± 0.002°
γ	100.114 ± 0.002°
Cell volume	1563.48 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
249209 (current)	2020-03-10	cif/ Adding structures of 4134371 via cif-deposit CGI script.	4134371.cif