Crystallography Open Database

Information card for entry 7706397

Preview

Coordinates	7706397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H6 Br Mn N4 O3
Calculated formula	C11 H6 Br Mn N4 O3
SMILES	Br[Mn]1([n]2ccncc2c2cncc[n]12)(C#[O])(C#[O])C#[O]
Title of publication	Synthesis, structural studies, and redox chemistry of bimetallic [Mn(CO)<sub>3</sub>] and [Re(CO)<sub>3</sub>] complexes.
Authors of publication	Henke, Wade C.; Kerr, Tyler A.; Sheridan, Thomas R.; Henling, Lawrence M.; Takase, Michael K.; Day, Victor W.; Gray, Harry B.; Blakemore, James D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	8
Pages of publication	2746 - 2756
a	6.6093 ± 0.0003 Å
b	6.6618 ± 0.0003 Å
c	14.8504 ± 0.0008 Å
α	102.357 ± 0.0017°
β	93.1195 ± 0.0018°
γ	102.383 ± 0.0017°
Cell volume	620.4 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.0605
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
262597 (current)	2021-03-05	cif/ Updating files of 7706395, 7706396, 7706397, 7706398, 7706399, 7706400, 7706401 Original log message: Adding full bibliography for 7706395--7706401.cif.	7706397.cif
260937	2021-01-14	cif/ Adding structures of 7706395, 7706396, 7706397, 7706398, 7706399, 7706400, 7706401 via cif-deposit CGI script.	7706397.cif