Crystallography Open Database

Information card for entry 4121139

Preview

Coordinates	4121139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 F6 N3 O4 P Re
Calculated formula	C17 H17 F6 N3 O4 P Re
SMILES	[Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])([NH]=C(OCC)C)C#[O].[P](F)(F)(F)(F)(F)[F-]
Title of publication	CO2 Capture by a Rhenium(I) Complex with the Aid of Triethanolamine
Authors of publication	Tatsuki Morimoto; Takuya Nakajima; Shuhei Sawa; Ryoichi Nakanishi; Daisuke Imori; Osamu Ishitani
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	16825 - 16828
a	8.3028 ± 0.0002 Å
b	12.4661 ± 0.0004 Å
c	21.5717 ± 0.0007 Å
α	96.621 ± 0.0011°
β	96.9056 ± 0.0011°
γ	100.064 ± 0.0011°
Cell volume	2161.12 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	0.638
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121139.cif
107314	2014-03-18	cif/ Adding structures of 4121139 via cif-deposit CGI script.	4121139.cif