Crystallography Open Database

Information card for entry 4089169

Preview

Coordinates	4089169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Mn N2 O2
Calculated formula	C20 H19 Mn N2 O2
SMILES	C(#[O])[Mn]12345(C#[O])=C6N(C=CN6c6c(cc(cc6C)C)C)C[c]61[cH]2[cH]3[cH]4[cH]56
Title of publication	Half-Sandwich Manganese Complexes Bearing Cp Tethered N-Heterocyclic Carbene Ligands: Synthesis and Mechanistic Insights into the Catalytic Ketone Hydrosilylation
Authors of publication	Valyaev, Dmitry A.; Wei, Duo; Elangovan, Saravanakumar; Cavailles, Matthieu; Dorcet, Vincent; Sortais, Jean-Baptiste; Darcel, Christophe; Lugan, Noël
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	24
Pages of publication	4090
a	9.2449 ± 0.0005 Å
b	15.184 ± 0.0009 Å
c	24.8996 ± 0.0015 Å
α	90°
β	94.524 ± 0.002°
γ	90°
Cell volume	3484.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0292
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
238013 (current)	2019-11-24	cif/ Adding structures of 4089169, 4089170, 4089171 via cif-deposit CGI script.	4089169.cif