Crystallography Open Database

Information card for entry 4107265

Preview

Coordinates	4107265.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11201
Formula	C78 H120 Al2 Fe2 N10 P6
Calculated formula	C78 H120 Al2 Fe2 N10 P6
SMILES	c12ccccc1N1C[P](C(C)C)(C(C)C)[Fe]34([N]#[N][Fe]567[P](CN8c9c(cccc9)[N]9%10c%11ccccc%11N(C[P]5(C(C)C)C(C)C)[Al]789N(c5c%10cccc5)C[P]6(C(C)C)C(C)C)(C(C)C)C(C)C)[Al]561[N]2(c1ccccc1N5C[P]3(C(C)C)C(C)C)c1ccccc1N6C[P]4(C(C)C)C(C)C
Title of publication	Metal-Alane Adducts with Zero-Valent Nickel, Cobalt, and Iron
Authors of publication	P. Alex Rudd; Shengsi Liu; Laura Gagliardi; Victor G. Young; Connie C. Lu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20724 - 20727
a	15.5732 ± 0.0019 Å
b	15.5732 ± 0.0019 Å
c	25.258 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5305 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	182
Hermann-Mauguin space group symbol	P 63 2 2
Hall space group symbol	P 6c 2c
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178818 (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 4/10/72.	4107265.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107265.cif
54917	2012-04-30	cif/ Adding structures of 4107265 via cif-deposit CGI script.	4107265.cif