Crystallography Open Database

Information card for entry 7111230

Preview

Coordinates	7111230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H48 B F15 Fe N2
Calculated formula	C54 H48 B F15 Fe N2
SMILES	[Fe]12(N(c3c(cccc3C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)[CH]1C(=CC=C[CH]2=1)C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Benzyl anion abstraction from a (β-diiminato)Fe(ii) benzyl complex
Authors of publication	Sciarone, Timo J.J.; Meetsma, Auke; Hesssen, Bart; Teuben, Jan H.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	15
Pages of publication	1580
a	44.806 ± 0.003 Å
b	13.349 ± 0.001 Å
c	17.78 ± 0.001 Å
α	90°
β	113.282 ± 0.005°
γ	90°
Cell volume	9768.5 ± 1.2 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.3106
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1767
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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
192823 (current)	2017-03-03	cif/7/11/12/ (antanas@echidna.ibt.lt) Correcting a typo in a data name by changing it from '_geom_hbond_atom_site_label_d:wq' to '_geom_hbond_atom_site_label_D' in entry 7111230.	7111230.cif
180226	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/12.	7111230.cif
96367	2014-01-29	cif/ Adding structures of 7111229, 7111230 via cif-deposit CGI script.	7111230.cif