Crystallography Open Database

Information card for entry 7118038

Preview

Coordinates	7118038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 B Mn N2 O3
Calculated formula	C19 H24 B Mn N2 O3
SMILES	[Mn]1234(C#[O])(C#[O])(C#[O])[c]5([cH]1[cH]2[cH]3[cH]45)[BH](C(C)(C)C)[n]1ccc(cc1)N(C)C
Title of publication	A metal-mediated boron-centred isomerisation reaction via C-H activation.
Authors of publication	Braunschweig, Holger; Jimenez-Halla, J Oscar C; Radacki, Krzysztof; Shang, Rong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	92
Pages of publication	16569 - 16572
a	6.0538 ± 0.0015 Å
b	22.484 ± 0.003 Å
c	14.589 ± 0.003 Å
α	90°
β	101.902 ± 0.01°
γ	90°
Cell volume	1943.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0349
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
170145 (current)	2015-11-07	cif/ Adding structures of 7118038 via cif-deposit CGI script.	7118038.cif