Crystallography Open Database

Information card for entry 4344732

Preview

Coordinates	4344732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H39 Br2 Fe P3 Si
Calculated formula	C40 H39 Br2 Fe P3 Si
SMILES	Br[Fe]1(Br)[P](C[Si](C[P]1(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1
Title of publication	Controlled Flexible Coordination in Tripodal Iron(II) Phosphane Complexes: Effects on Reactivity.
Authors of publication	Petuker, Anette; Merz, Klaus; Merten, Christian; Apfel, Ulf-Peter
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	3
Pages of publication	1183 - 1191
a	9.4197 ± 0.0003 Å
b	9.4229 ± 0.0003 Å
c	12.7283 ± 0.0003 Å
α	110.289 ± 0.003°
β	93.258 ± 0.002°
γ	112.426 ± 0.003°
Cell volume	955.95 ± 0.06 Å³
Cell temperature	104.7 ± 1 K
Ambient diffraction temperature	104.7 ± 1 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0199
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.0539
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
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
175601 (current)	2016-02-04	cif/ Adding structures of 4344732 via cif-deposit CGI script.	4344732.cif