Crystallography Open Database

Information card for entry 4324495

Preview

Coordinates	4324495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 Br2 Fe N2
Calculated formula	C29 H41 Br2 Fe N2
SMILES	Br[Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)Br
Title of publication	Chemistry of Nitrosyliron Complexes Supported by a β-Diketiminate Ligand
Authors of publication	Zachary J. Tonzetich; Florent Héroguel; Loi H. Do; Stephen J. Lippard
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	1570 - 1579
a	12.5714 ± 0.001 Å
b	19.9181 ± 0.0016 Å
c	13.2247 ± 0.0011 Å
α	90°
β	116.934 ± 0.001°
γ	90°
Cell volume	2952.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0236
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.052
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4324495.html