Crystallography Open Database

Information card for entry 1570995

Preview

Coordinates	1570995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 F3 Mn N4 O10 S
Calculated formula	C33 H30 F3 Mn N4 O10 S
SMILES	[Mn]1([n]2c(c3cc(C(=O)OC)ccc3)cccc2C=[N]1c1cc(OC)c(OC)cc1)([n]1ccc(N(C)C)cc1)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
Title of publication	Discovery of antibacterial manganese(i) tricarbonyl complexes through combinatorial chemistry.
Authors of publication	Scaccaglia, Mirco; Birbaumer, Michael P.; Pinelli, Silvana; Pelosi, Giorgio; Frei, Angelo
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	11
Pages of publication	3907 - 3919
a	20.9009 ± 0.0007 Å
b	15.2585 ± 0.0003 Å
c	13.0302 ± 0.0004 Å
α	90°
β	123.873 ± 0.005°
γ	90°
Cell volume	3450.2 ± 0.3 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290858 (current)	2024-04-05	cif/ Updating files of 1570994, 1570995, 1570996 Original log message: Adding full bibliography for 1570994--1570996.cif.	1570995.cif
289806	2024-02-14	cif/ Adding structures of 1570994, 1570995, 1570996 via cif-deposit CGI script.	1570995.cif