Crystallography Open Database

Information card for entry 4126327

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Coordinates	4126327.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Co(TBDAP)(OOCH3CH2CONO)](BPh4)
Formula	C49 H57 B Co N5 O2
Calculated formula	C49 H57 B Co N5 O2
SMILES	[Co]1234(ON=C(O1)CC)[n]1c5C[N]2(C(C)(C)C)Cc2[n]3c(ccc2)C[N]4(Cc1ccc5)C(C)(C)C.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Distinct Reactivity of a Mononuclear Peroxocobalt(III) Species toward Activation of Nitriles.
Authors of publication	Noh, Hyeonju; Jeong, Donghyun; Ohta, Takehiro; Ogura, Takashi; Valentine, Joan Selverstone; Cho, Jaeheung
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	32.059 ± 0.002 Å
b	12.5985 ± 0.0008 Å
c	21.8637 ± 0.0012 Å
α	90°
β	104.459 ± 0.003°
γ	90°
Cell volume	8550.9 ± 0.9 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1172
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199529 (current)	2017-08-05	cif/ Adding structures of 4126327 via cif-deposit CGI script.	4126327.cif