Crystallography Open Database

Information card for entry 7219241

7219240 << 7219241 >> 7219242

Preview

Coordinates	7219241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H62 Al3 Fe2 Li N4 O2
Calculated formula	C20 H62 Al3 Fe2 Li N4 O2
SMILES	[Fe]123456([AlH]78([Fe]9%10%11([AlH]%12([H][Li]([H][AlH]1([H]%12)([H]5)[H]6)([O]1CCCC1)[O]1CCCC1)([H]%10)[H]%11)([N](C)(CC[N]9(C)C)C)([H]7)[H]8)([H]3)[H]4)[N](C)(CC[N]2(C)C)C
Title of publication	Iron-catalyzed olefin hydrogenation at 1 bar H2with a FeCl3‒LiAlH4catalyst
Authors of publication	Gieshoff, Tim N.; Villa, Matteo; Welther, Alice; Plois, Markus; Chakraborty, Uttam; Wolf, Robert; Jacobi von Wangelin, Axel
Journal of publication	Green Chem.
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	1408
a	15.4965 ± 0.0007 Å
b	16.8579 ± 0.0007 Å
c	12.6159 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3295.8 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
180523 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/92.	7219241.cif
135056	2015-04-06	cif/ Updating files of 7219241 Original log message: Adding full bibliography for 7219241.cif.	7219241.cif
129459	2015-01-08	cif/ Adding structures of 7219241 via cif-deposit CGI script.	7219241.cif