Crystallography Open Database

Information card for entry 1519470

1519469 << 1519470 >> 1519471

Preview

Coordinates	1519470.cif

Structure parameters

Formula	C73 H61 As3 B F3 Fe N4
Calculated formula	C73 H61 As3 B F3 Fe N4
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]162345[As]2(c3ccccc3F)c3ccccc3[As]1(c1c(cccc1)F)c1ccccc1[As]6(c1ccccc1F)c1ccccc21.CC#N.CC#N.CC#N.CC#N.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	C73H61As3BF3FeN4
Authors of publication	Amoroso, Angelo; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	879
a	15.65 ± 0.0003 Å
b	14.7771 ± 0.0004 Å
c	27.3245 ± 0.0005 Å
α	90°
β	102.417 ± 0.002°
γ	90°
Cell volume	6171.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.1309
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2464
Weighted residual factors for all reflections included in the refinement	0.2826
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519470.cif
136026	2015-05-11	cif/ Adding structures of 1519470 via cif-deposit CGI script.	1519470.cif