Crystallography Open Database

Information card for entry 1549242

Preview

Coordinates	1549242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H32 F3 Mn O6 P2 S
Calculated formula	C18 H32 F3 Mn O6 P2 S
SMILES	[Mn]1([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(OS(=O)(=O)C(F)(F)F)(C#[O])(C#[O])C#[O]
Title of publication	Mn(i) organometallics containing the iPr2P(CH2)2PiPr2 ligand for the catalytic hydration of aromatic nitriles
Authors of publication	Garduño, Jorge A.; Arévalo, Alma; Flores-Alamo, Marcos; García, Juventino J.
Journal of publication	Catalysis Science & Technology
Year of publication	2018
Journal volume	8
Journal issue	10
Pages of publication	2606
a	8.6949 ± 0.0006 Å
b	13.9549 ± 0.0009 Å
c	19.9508 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2420.8 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1202
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1661
Weighted residual factors for all reflections included in the refinement	0.197
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227956 (current)	2019-11-17	cif/ Updating files of 1549242 Original log message: Adding full bibliography for 1549242.cif.	1549242.cif
207304	2018-04-12	cif/ Adding structures of 1549242 via cif-deposit CGI script.	1549242.cif