Crystallography Open Database

Information card for entry 4128402

Preview

Coordinates	4128402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H31 Co I2 O3
Calculated formula	C34 H31 Co I2 O3
SMILES	I[Co]1234(I)([c]5([cH]1[c]12[c]3([cH]45)Cc2c(c3c(C1)c(OC)cc1ccccc31)c1ccccc1cc2OC)C(C)(C)C)C#[O]
Title of publication	Chiral Cyclopentadienyl Cobalt(III) Complexes Enable Highly Enantioselective 3d-Metal-Catalyzed C-H Functionalizations.
Authors of publication	Ozols, Kristers; Jang, Yun-Suk; Cramer, Nicolai
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	14
Pages of publication	5675 - 5680
a	9.9249 ± 0.0002 Å
b	12.0314 ± 0.0003 Å
c	25.6817 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3066.66 ± 0.12 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	5
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	0.0438
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
221524 (current)	2019-11-03	cif/ Adding structures of 4128402 via cif-deposit CGI script.	4128402.cif