Crystallography Open Database

Information card for entry 4514057

Preview

Coordinates	4514057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H44 Mn N O3 P2
Calculated formula	C25 H44 Mn N O3 P2
SMILES	[Mn]12([P](C(C)C)(CC[NH]2CC[P]1(C(C)C)C(C)C)C(C)C)(OCc1ccccc1)(C#[O])C#[O]
Title of publication	Manganese Pincer Complexes for the Base-Free, Acceptorless Dehydrogenative Coupling of Alcohols to Esters: Development, Scope, and Understanding
Authors of publication	Nguyen, Duc Hanh; Trivelli, Xavier; Capet, Frédéric; Paul, Jean-François; Dumeignil, Franck; Gauvin, Régis M.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	3
Pages of publication	2022
a	30.3732 ± 0.0014 Å
b	11.6836 ± 0.0006 Å
c	7.6516 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2715.3 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0575
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
192850 (current)	2017-03-03	cif/ Adding structures of 4514057, 4514058, 4514059 via cif-deposit CGI script.	4514057.cif