Crystallography Open Database

Information card for entry 7006390

Preview

Coordinates	7006390.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	02278
Formula	C45 H38 B2 Fe N6
Calculated formula	C45 H38 B2 Fe N6
SMILES	[BH]12n3c(cc(c4ccccc4)[n]3[Fe]34([H][BH]([H]3)[H]4)([n]3c(cc(c4ccccc4)n13)c1ccccc1)[n]1c(cc(c3ccccc3)n21)c1ccccc1)c1ccccc1
Title of publication	High-spin and low-spin iron(II) complexes with facially-coordinated borohydride ligands.
Authors of publication	Mehn, Mark P.; Brown, Steven D.; Paine, Tapan K.; Brennessel, William W.; Cramer, Christopher J.; Peters, Jonas C.; Que, Jr, Lawrence
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	10
Pages of publication	1347 - 1351
a	16.185 ± 0.001 Å
b	16.185 ± 0.001 Å
c	25.833 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5860.4 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179767 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/63.	7006390.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006390.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006390.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006390.cif