Crystallography Open Database

Information card for entry 7715341

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Coordinates	7715341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 Fe2 N O7 Ru S2
Calculated formula	C27 H19 Fe2 N O7 Ru S2
SMILES	C1N(C[S]2[Fe]3(C#[O])(C#[O])(C#[O])[Fe]2(C#[O])(C#[O])(C#[O])[S]13)C(=O)c1ccc(cc1)/C=C/[c]12[cH]3[cH]4[cH]5[cH]1[Ru]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
Title of publication	A cross-metathesis approach for polymetallic [FeFe]-hydrogenase mimics.
Authors of publication	Aguado, Sergio; García-Álvarez, Pablo; Cabeza, Javier A.; Casarrubios, Luis; Sierra, Miguel A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	8
Pages of publication	3756 - 3764
a	27.1359 ± 0.0015 Å
b	8.2566 ± 0.0004 Å
c	12.5739 ± 0.0005 Å
α	90°
β	101.619 ± 0.005°
γ	90°
Cell volume	2759.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0997
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.2135
Weighted residual factors for all reflections included in the refinement	0.2446
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290052 (current)	2024-03-04	cif/ Adding structures of 7715340, 7715341, 7715342 via cif-deposit CGI script.	7715341.cif