Crystallography Open Database

Information card for entry 7120667

7120666 << 7120667 >> 7120668

Preview

Coordinates	7120667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 B Co N3 O3
Calculated formula	C22 H32 B Co N3 O3
SMILES	[Co]12(C)[N]3C(C)(C)COC=3[B](C3=[N]1C(C)(C)CO3)(C1=[N]2C(C)(C)CO1)c1ccccc1
Title of publication	Rapid and ordered carbonylation and oxygenation of a cobalt(II) methyl
Authors of publication	Reinig, Regina R.; Fought, Ellie L.; Ellern, Arkady; Windus, Theresa L.; Sadow, Aaron D.
Journal of publication	Chem. Commun.
Year of publication	2017
a	10.9166 ± 0.0017 Å
b	13.444 ± 0.002 Å
c	16.223 ± 0.003 Å
α	90°
β	97.171 ± 0.002°
γ	90°
Cell volume	2362.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0505
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
200949 (current)	2017-09-16	cif/ Adding structures of 7120667 via cif-deposit CGI script.	7120667.cif