Crystallography Open Database

Information card for entry 4514058

Preview

Coordinates	4514058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H41 B Mn N O2 P2
Calculated formula	C18 H41 B Mn N O2 P2
SMILES	[Mn]12([P](C(C)C)(CC[NH]2CC[P]1(C(C)C)C(C)C)C(C)C)(C#[O])(C#[O])[H][BH3]
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	17.2037 ± 0.0018 Å
b	14.6522 ± 0.0017 Å
c	19.066 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4806 ± 0.9 Å³
Cell temperature	299.72 K
Ambient diffraction temperature	299.72 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	4514058.cif