Crystallography Open Database

Information card for entry 7059659

Preview

Coordinates	7059659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 Br Mn N3 O3.5
Calculated formula	C15 H14 Br Mn N3 O3.5
SMILES	[Mn]12([NH](Cc3[n]1cccc3)Cc1[n]2cccc1)(C#[O])(C#[O])C#[O].[Br-].O
Title of publication	Synthesis, characterization and photoinduced CO-release by manganese(i) complexes
Authors of publication	Amorim, André L.; Guerreiro, Ana; Glitz, Vinícius A.; Coimbra, Daniel F.; Bortoluzzi, Adailton J.; Caramori, Giovanni F.; Braga, Antonio L.; Neves, Ademir; Bernardes, Gonçalo J. L.; Peralta, Rosely A.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	26
Pages of publication	10892 - 10901
a	21.6165 ± 0.0007 Å
b	11.825 ± 0.0003 Å
c	14.9206 ± 0.0005 Å
α	90°
β	117.864 ± 0.001°
γ	90°
Cell volume	3371.74 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
257715 (current)	2020-10-06	cif/ Updating files of 7059659, 7059660, 7059661 Original log message: Adding full bibliography for 7059659--7059661.cif.	7059659.cif
255061	2020-08-06	cif/ Updating files of 7059659, 7059660, 7059661 Original log message: Adding full bibliography for 7059659--7059661.cif.	7059659.cif
252536	2020-06-02	cif/ Adding structures of 7059659, 7059660, 7059661 via cif-deposit CGI script.	7059659.cif