Crystallography Open Database

Information card for entry 7715133

Preview

Coordinates	7715133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 Fe N O2
Calculated formula	C20 H17 Fe N O2
SMILES	[Fe]12345(C#[O])(C(=[N+](C)C)C=C(C1=O)c1ccc(cc1)C#C)[cH]1[cH]2[cH]3[cH]4[cH]51
Title of publication	Mixed valence triiron complexes from the conjugation of [Fe<sup>I</sup>Fe<sup>I</sup>] and [Fe<sup>II</sup>] complexes <i>via</i> intermolecular carbyne/alkyne coupling.
Authors of publication	Bresciani, Giulio; Ciancaleoni, Gianluca; Zacchini, Stefano; Biancalana, Lorenzo; Pampaloni, Guido; Funaioli, Tiziana; Marchetti, Fabio
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	9
Pages of publication	4299 - 4313
a	8.0498 ± 0.0013 Å
b	15.316 ± 0.003 Å
c	13.65 ± 0.002 Å
α	90°
β	100.963 ± 0.01°
γ	90°
Cell volume	1652.2 ± 0.5 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	0.033
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
290206 (current)	2024-03-04	cif/ Updating files of 7715132, 7715133 Original log message: Adding full bibliography for 7715132--7715133.cif.	7715133.cif
289761	2024-02-09	cif/ Adding structures of 7715132, 7715133 via cif-deposit CGI script.	7715133.cif