Crystallography Open Database

Information card for entry 1550814

Preview

Coordinates	1550814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br Mn N O3 S2
Calculated formula	C19 H19 Br Mn N O3 S2
SMILES	[Mn]1(C#[O])(C#[O])(C#[O])(Br)[NH](CCSc2ccccc2)CC[S]1c1ccccc1
Title of publication	Synthesis, characterization and biological evaluation of new manganese metal carbonyl compounds that contain sulfur and selenium ligands as a promising new class of CORMs.
Authors of publication	Amorim, André L; Peterle, Marcos M.; Guerreiro, Ana; Coimbra, Daniel F.; Heying, Renata S.; Caramori, Giovani F.; Braga, Antonio L.; Bortoluzzi, Adailton J.; Neves, Ademir; Bernardes, Gonçalo J L; Peralta, Rosely A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	17
Pages of publication	5574 - 5584
a	7.9129 ± 0.0003 Å
b	20.3755 ± 0.0008 Å
c	13.0456 ± 0.0005 Å
α	90°
β	94.87 ± 0.001°
γ	90°
Cell volume	2095.74 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0733
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
224096 (current)	2019-11-07	cif/ Updating files of 1550812, 1550813, 1550814 Original log message: Adding full bibliography for 1550812--1550814.cif.	1550814.cif
214408	2019-03-29	cif/ Adding structures of 1550812, 1550813, 1550814 via cif-deposit CGI script.	1550814.cif