Crystallography Open Database

Information card for entry 4132475

Preview

Coordinates	4132475.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H48 Cl2 Cu N9 Zn
Calculated formula	C64 H48 Cl2 Cu N9 Zn
SMILES	[Zn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)[N]#C[Cu]12[n]3ccccc3C[N]1(Cc1[n]2cccc1)Cc1ncccc1.ClCCl
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	14.1151 ± 0.0006 Å
b	18.5419 ± 0.0008 Å
c	19.9898 ± 0.0008 Å
α	90°
β	90.583 ± 0.002°
γ	90°
Cell volume	5231.5 ± 0.4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.0721
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
242448 (current)	2019-11-26	cif/ Adding structures of 4132475 via cif-deposit CGI script.	4132475.cif