Crystallography Open Database

Information card for entry 1569083

Preview

Coordinates	1569083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Fe2 N2 O2
Calculated formula	C16 H16 Fe2 N2 O2
SMILES	[Fe]123456([Fe]789%10(C1=O)(=[C]=2N(C)C)(C#N)[cH]1[cH]7[cH]8[cH]9[cH]%101)(C#[O])[cH]1[cH]6[cH]5[cH]4[cH]31
Title of publication	Diiron Aminocarbyne Complexes with NCE<sup>-</sup> Ligands (E = O, S, Se).
Authors of publication	Bresciani, Giulio; Zacchini, Stefano; Pampaloni, Guido; Bortoluzzi, Marco; Marchetti, Fabio
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2023
Journal volume	28
Journal issue	7
Pages of publication	3251
a	8.7226 ± 0.0002 Å
b	12.4479 ± 0.0003 Å
c	14.1827 ± 0.0004 Å
α	90°
β	107.294 ± 0.001°
γ	90°
Cell volume	1470.31 ± 0.06 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
283557 (current)	2023-05-06	cif/ Adding structures of 1569083 via cif-deposit CGI script.	1569083.cif