Crystallography Open Database

Information card for entry 7708394

Preview

Coordinates	7708394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 Mn N2 O2
Calculated formula	C12 H13 Mn N2 O2
SMILES	C([Mn]1234(C#[O])(=C5N(C=CN5C)C)[cH]5[cH]4[cH]3[cH]2[cH]15)#[O]
Title of publication	Half-sandwich manganese complexes Cp(CO)2Mn(NHC) as redox-active organometallic fragments
Authors of publication	Brousses, Rémy; Maurel, Vincent; Mouesca, Jean-Marie; César, Vincent; Lugan, Noël; Valyaev, Dmitry A.
Journal of publication	Dalton Transactions
Year of publication	2021
a	13.3975 ± 0.0008 Å
b	20.5591 ± 0.0013 Å
c	8.7407 ± 0.0005 Å
α	90°
β	90.615 ± 0.003°
γ	90°
Cell volume	2407.4 ± 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	0.0439
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
294865 (current)	2024-09-24	cif/7: Fixing Z values and formulae	7708394.cif
269273	2021-09-24	cif/ Adding structures of 7708394, 7708395, 7708396, 7708397, 7708398 via cif-deposit CGI script.	7708394.cif