Crystallography Open Database

Information card for entry 7708395

Preview

Coordinates	7708395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 B F4 Mn N2 O2
Calculated formula	C20 H21 B F4 Mn N2 O2
SMILES	C(#[O])[Mn]1234(C#[O])(=C5N(C=CN5C)c5c(cc(cc5C)C)C)[cH]5[cH]1[cH]2[cH]3[cH]45.[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	8.16 ± 0.005 Å
b	11.501 ± 0.005 Å
c	11.72 ± 0.005 Å
α	88.848 ± 0.005°
β	76.657 ± 0.005°
γ	74.499 ± 0.005°
Cell volume	1030.3 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0237
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
269273 (current)	2021-09-24	cif/ Adding structures of 7708394, 7708395, 7708396, 7708397, 7708398 via cif-deposit CGI script.	7708395.cif