Crystallography Open Database

Information card for entry 4087650

Preview

Coordinates	4087650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H28 Cl F6 Mn N5 O3 P
Calculated formula	C37 H28 Cl F6 Mn N5 O3 P
SMILES	C(#[O])[Mn]1(C#[O])(C#[O])([n]2cn(cc2)C(c2c(cccc2)Cl)(c2ccccc2)c2ccccc2)[n]2c(cccc2)c2cccc[n]12.C(#N)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Antibacterial and Antiparasitic Activity of Manganese(I) Tricarbonyl Complexes with Ketoconazole, Miconazole, and Clotrimazole Ligands
Authors of publication	Simpson, Peter V.; Nagel, Christoph; Bruhn, Heike; Schatzschneider, Ulrich
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	15
Pages of publication	3809
a	17.625 ± 0.005 Å
b	11.958 ± 0.003 Å
c	17.929 ± 0.005 Å
α	90°
β	105.541 ± 0.007°
γ	90°
Cell volume	3640.6 ± 1.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.1146
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1751
Goodness-of-fit parameter for all reflections included in the refinement	1.0205
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
236899 (current)	2019-11-24	cif/ Adding structures of 4087650 via cif-deposit CGI script.	4087650.cif