Crystallography Open Database

Information card for entry 7708397

Preview

Coordinates	7708397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 B F4 Mn N2 O2
Calculated formula	C12 H13 B F4 Mn N2 O2
SMILES	[Mn]1234(C#[O])(C#[O])(=C5N(C)C=CN5C)[cH]5[cH]4[cH]3[cH]2[cH]15.[B](F)(F)(F)[F-]
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	6.506 ± 0.005 Å
b	15.326 ± 0.005 Å
c	14.777 ± 0.005 Å
α	90 ± 0.005°
β	90.876 ± 0.005°
γ	90 ± 0.005°
Cell volume	1473.3 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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	7708397.cif
269273	2021-09-24	cif/ Adding structures of 7708394, 7708395, 7708396, 7708397, 7708398 via cif-deposit CGI script.	7708397.cif