Crystallography Open Database

Information card for entry 4127256

Preview

Coordinates	4127256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H68 Co N3
Calculated formula	C74 H68 Co N3
SMILES	[Co]1(n2c(c3c(cc(cc3c3ccccc3)c3ccccc3)c3ccccc3)ccc2C(=C2[N]1=C(CC2)c1c(c2ccccc2)cc(c2ccccc2)cc1c1ccccc1)c1c(cc(cc1C)C)C)=NC(C)(CCC(C)C)C
Title of publication	Catalytic C-H Amination Mediated by Dipyrrin Cobalt Imidos.
Authors of publication	Baek, Yunjung; Betley, Theodore A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	19
Pages of publication	7797 - 7806
a	12.0205 ± 0.0016 Å
b	16.024 ± 0.002 Å
c	16.411 ± 0.002 Å
α	87.612 ± 0.003°
β	72.643 ± 0.003°
γ	88.139 ± 0.003°
Cell volume	3013.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2465
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.1843
Weighted residual factors for all reflections included in the refinement	0.2349
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
223202 (current)	2019-11-04	cif/ Updating files of 4127253, 4127254, 4127255, 4127256, 4127257, 4127258, 4127259, 4127260 Original log message: Adding full bibliography for 4127253--4127260.cif.	4127256.cif
215100	2019-05-13	cif/ Adding structures of 4127253, 4127254, 4127255, 4127256, 4127257, 4127258, 4127259, 4127260 via cif-deposit CGI script.	4127256.cif