Crystallography Open Database

Information card for entry 4086574

Preview

Coordinates	4086574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H82 Mn2 N2 O9 P4
Calculated formula	C42 H82 Mn2 N2 O9 P4
SMILES	[Mn]12([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])(C#[O])OC(=O)C(=O)O[Mn]12([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])C#[O].O1CCCC1
Title of publication	1,2-Addition of Formic or Oxalic Acid to‒N{CH2CH2(PiPr2)}2-Supported Mn(I) Dicarbonyl Complexes and the Manganese-Mediated Decomposition of Formic Acid
Authors of publication	Tondreau, Aaron M.; Boncella, James M.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	12
Pages of publication	2049
a	15.9603 ± 0.0016 Å
b	14.1486 ± 0.0014 Å
c	22.102 ± 0.002 Å
α	90°
β	92.575 ± 0.002°
γ	90°
Cell volume	4985.9 ± 0.8 Å³
Cell temperature	109 ± 2 K
Ambient diffraction temperature	109 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
184069 (current)	2016-06-30	cif/ Adding structures of 4086573, 4086574, 4086575 via cif-deposit CGI script.	4086574.cif