Crystallography Open Database

Information card for entry 1570994

Preview

Coordinates	1570994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 Br2 F4 Mn N4 O7 S
Calculated formula	C28 H23 Br2 F4 Mn N4 O7 S
SMILES	Brc1[n]2[Mn]([N](=Cc2c(F)cc1)c1ccc(Br)cc1)([n]1c2c(n(c1)C)cccc2)(C#[O])(C#[O])C#[O].FC(S(=O)(=O)[O-])(F)F.O1CCCC1
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	9.6506 ± 0.0003 Å
b	13.0241 ± 0.0004 Å
c	13.9603 ± 0.0004 Å
α	86.216 ± 0.002°
β	86.692 ± 0.002°
γ	77.039 ± 0.002°
Cell volume	1704.58 ± 0.09 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.0344
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
290858 (current)	2024-04-05	cif/ Updating files of 1570994, 1570995, 1570996 Original log message: Adding full bibliography for 1570994--1570996.cif.	1570994.cif
289806	2024-02-14	cif/ Adding structures of 1570994, 1570995, 1570996 via cif-deposit CGI script.	1570994.cif