Crystallography Open Database

Information card for entry 7715132

Preview

Coordinates	7715132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 F3 Fe2 N O5 S
Calculated formula	C23 H24 F3 Fe2 N O5 S
SMILES	[Fe]123456([Fe]789%10%11%12(C1=O)(C(=[N+](C)C)[CH]7=[C]28CCCC#C)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)(C#[O])[cH]1[cH]6[cH]5[cH]4[cH]31.C(F)(F)(F)S(=O)(=O)[O-]
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	8.7756 ± 0.0005 Å
b	18.6469 ± 0.001 Å
c	14.7205 ± 0.0008 Å
α	90°
β	97.551 ± 0.002°
γ	90°
Cell volume	2387.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.229
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.	7715132.cif
289761	2024-02-09	cif/ Adding structures of 7715132, 7715133 via cif-deposit CGI script.	7715132.cif