Crystallography Open Database

Information card for entry 7708396

Preview

Coordinates	7708396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 B F4 Mn N2 O2
Calculated formula	C28 H29 B F4 Mn N2 O2
SMILES	C(#[O])[Mn]1234(C#[O])(=C5N(C=CN5c5c(cc(cc5C)C)C)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	23.385 ± 0.005 Å
b	22.343 ± 0.005 Å
c	13.538 ± 0.005 Å
α	90°
β	119.785 ± 0.005°
γ	90°
Cell volume	6139 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
269273 (current)	2021-09-24	cif/ Adding structures of 7708394, 7708395, 7708396, 7708397, 7708398 via cif-deposit CGI script.	7708396.cif