Crystallography Open Database

Information card for entry 4514110

Preview

Coordinates	4514110.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(6,6'-diamino-2,2'-bipyridine)-bromo-tricarbonyl-manganese(I)
Formula	C13 H10 Br Mn N4 O3
Calculated formula	C13 H10 Br Mn N4 O3
SMILES	[Mn]1(Br)([n]2c(N)cccc2c2[n]1c(N)ccc2)(C#[O])(C#[O])C#[O]
Title of publication	Bio-Inspired Mn(I) Complexes for the Hydrogenation of CO2 to Formate and Formamide
Authors of publication	Dubey, Abhishek; Nencini, Luca; Fayzullin, Robert R.; Nervi, Carlo; Khusnutdinova, Julia R.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	6
Pages of publication	3864
a	7.5829 ± 0.0002 Å
b	9.6475 ± 0.0003 Å
c	20.0238 ± 0.0005 Å
α	90°
β	93.812 ± 0.003°
γ	90°
Cell volume	1461.62 ± 0.07 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
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	0.0291
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0585
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
197388 (current)	2017-06-05	cif/ Updating files of 4514108, 4514109, 4514110, 4514111, 4514112 Original log message: Adding full bibliography for 4514108--4514112.cif.	4514110.cif
195922	2017-05-04	cif/ Adding structures of 4514108, 4514109, 4514110, 4514111, 4514112 via cif-deposit CGI script.	4514110.cif