Crystallography Open Database

Information card for entry 7708398

Preview

Coordinates	7708398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 Mn N2 O2
Calculated formula	C20 H21 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
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	11.5587 ± 0.0005 Å
b	10.2736 ± 0.0004 Å
c	15.053 ± 0.0006 Å
α	90°
β	98.434 ± 0.002°
γ	90°
Cell volume	1768.2 ± 0.13 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0263
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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.	7708398.cif