Crystallography Open Database

Information card for entry 4514346

Preview

Coordinates	4514346.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonnk11
Formula	C47.5 H72 Br Cl3 Mn N O2 P2
Calculated formula	C47.5 H72 Br Cl3 Mn N O2 P2
SMILES	[Br-].[Mn]12([P](CC[NH]2CC[P]1(C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3)(C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3)(C#[O])C#[O].ClCCl.ClCCl
Title of publication	Catalytic Upgrading of Ethanol to n-Butanol via Manganese-Mediated Guerbet Reaction
Authors of publication	Kulkarni, Naveen V.; Brennessel, William W.; Jones, William D.
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	2
Pages of publication	997
a	16.074 ± 0.003 Å
b	19.166 ± 0.004 Å
c	16.17 ± 0.003 Å
α	90°
β	113.805 ± 0.004°
γ	90°
Cell volume	4557.8 ± 1.5 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
206120 (current)	2018-02-04	cif/ Updating files of 4514345, 4514346 Original log message: Adding full bibliography for 4514345--4514346.cif.	4514346.cif
204905	2018-01-07	cif/ Adding structures of 4514346 via cif-deposit CGI script.	4514346.cif