Crystallography Open Database

Information card for entry 4088988

Preview

Coordinates	4088988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H72 Ag6 Fe6 N6 S6
Calculated formula	C72 H72 Ag6 Fe6 N6 S6
SMILES	[cH]12[cH]3[cH]4[CH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)[N]1[Ag]2[S]3[Ag]4[N]([c]56[cH]7[cH]8[Fe]9%10%11%12%1367([cH]6[cH]%13[cH]%10[cH]%11[cH]96)[cH]5[cH]8%12)=C([S]5[Ag]([N]([c]67[cH]8[cH]9[cH]%10[cH]7[Fe]7%11%12%13689%10[cH]6[cH]%13[cH]%11[cH]%12[cH]67)=C3C)[S](C=1C)[Ag]1[N]([c]36[cH]7[cH]8[cH]9[cH]3[Fe]3%10%11%126789[cH]6[cH]3[cH]%12[cH]%10[cH]%116)=C([S]2[Ag]2[N]([c]36[cH]7[cH]8[cH]9[cH]6[Fe]6%10%11%123789[cH]3[cH]%10[cH]%11[cH]%12[cH]63)=C([S]1[Ag]5[N]([c]13[cH]5[cH]6[cH]7[cH]1[Fe]189%103567[cH]3[cH]1[cH]%10[cH]9[cH]83)=C([S]42)C)C)C)C
Title of publication	Generation and Oligomerization ofN-Ferrocenyl Ketenimines via Open-Shell Intermediates
Authors of publication	Kienz, Torben; Förster, Christoph; Heinze, Katja
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	21
Pages of publication	3681
a	9.754 ± 0.0017 Å
b	12.461 ± 0.003 Å
c	16.332 ± 0.003 Å
α	109.71 ± 0.005°
β	106.676 ± 0.004°
γ	90.193 ± 0.004°
Cell volume	1779.1 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.104
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
237914 (current)	2019-11-24	cif/ Adding structures of 4088988 via cif-deposit CGI script.	4088988.cif