Crystallography Open Database

Information card for entry 4132477

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Coordinates	4132477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Cu Fe2 N5 O5 S2
Calculated formula	C27 H24 Cu Fe2 N5 O5 S2
SMILES	[Cu]123([N]#C[Fe]45([Fe]6([S]4CCC[S]56)(C#[O])(C#[O])C#[O])(C#[O])C#[O])[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1
Title of publication	Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process.
Authors of publication	Sil, Debangsu; Martinez, Zachary; Ding, Shengda; Bhuvanesh, Nattamai; Darensbourg, Donald J.; Hall, Michael B.; Darensbourg, Marcetta Y.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	31
Pages of publication	9904 - 9911
a	8.954 ± 0.003 Å
b	13.437 ± 0.004 Å
c	24.882 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2993.7 ± 1.7 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
242450 (current)	2019-11-26	cif/ Adding structures of 4132477 via cif-deposit CGI script.	4132477.cif