Crystallography Open Database

Information card for entry 4106565

Preview

Coordinates	4106565.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TBAHCO2 HCO2H
Formula	C18 H39 N O4
Calculated formula	C18 H39 N O4
SMILES	[N+](CCCC)(CCCC)(CCCC)CCCC.[O-]C=O.O=CO
Title of publication	Electrocatalytic Oxidation of Formate by [Ni(PR2NR'2)2(CH3CN)]2+ Complexes
Authors of publication	Brandon R. Galan; Julia Schöffel; John C. Linehan; Candace Seu; Aaron M. Appel; John A. S. Roberts; Monte L. Helm; Uriah J. Kilgore; Jenny Y. Yang; Daniel L. DuBois; Clifford P. Kubiak
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12767 - 12779
a	13.0125 ± 0.0004 Å
b	13.2606 ± 0.0005 Å
c	14.7131 ± 0.0005 Å
α	112.618 ± 0.002°
β	112.805 ± 0.002°
γ	91.713 ± 0.002°
Cell volume	2112.03 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
178811 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106565.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106565.cif
53367	2012-04-19	cif/ Adding structures of 4106565 via cif-deposit CGI script.	4106565.cif