Crystallography Open Database

Information card for entry 1568934

Preview

Coordinates	1568934.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	{μ-2,2'-(Ethane-1,2-diyl)bis[4,6-bis(trimethylsilyl)-1,3-dihydrocyclopenta[<i>c</i>]pyrrol-5-one]}bis[tricarbonyliron(0)]
Formula	C34 H48 Fe2 N2 O8 Si4
Calculated formula	C34 H48 Fe2 N2 O8 Si4
SMILES	C(CN1C[C]23=[C]4(C(=O)[C]5(=[C]2(C1)[Fe]345(C#[O])(C#[O])C#[O])[Si](C)(C)C)[Si](C)(C)C)N1C[C]23=[C]4(C(=O)[C]5(=[C]2(C1)[Fe]345(C#[O])(C#[O])C#[O])[Si](C)(C)C)[Si](C)(C)C
Title of publication	{μ-2,2′-(Ethane-1,2-diyl)bis[4,6-bis(trimethylsilyl)-1,3-dihydrocyclopenta[c]pyrrol-5-one]}bis[tricarbonyliron(0)]
Authors of publication	Huerta-Zerón, Hilario D.; Spannenberg, Anke; Beller, Matthias; Junge, Henrik
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	4
a	17.8815 ± 0.0013 Å
b	12.5896 ± 0.001 Å
c	20.3917 ± 0.0016 Å
α	90°
β	112.01 ± 0.0016°
γ	90°
Cell volume	4256 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.07
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
282800 (current)	2023-04-22	cif/ Adding structures of 1568934 via cif-deposit CGI script.	1568934.cif