Crystallography Open Database

Information card for entry 4117922

Preview

Coordinates	4117922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H49 Al Fe2 N
Calculated formula	C40 H49 Al Fe2 N
Title of publication	Understanding the Reactivity of Strained Sandwich Compounds with Aluminum or Gallium in Bridging Positions: Experiments and DFT Calculations
Authors of publication	Bidraha Bagh; Gabriele Schatte; Jennifer C. Green; Jens Müller
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7924 - 7936
a	14.7365 ± 0.0003 Å
b	10.9109 ± 0.0002 Å
c	21.9806 ± 0.0005 Å
α	90°
β	101.421 ± 0.001°
γ	90°
Cell volume	3464.24 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.1799
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117922.cif
75060	2013-03-06	cif/ Adding structures of 4117922 via cif-deposit CGI script.	4117922.cif