Crystallography Open Database

Information card for entry 4088421

Preview

Coordinates	4088421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 Cu Fe I N O
Calculated formula	C27 H21 Cu Fe I N O
SMILES	I[Cu]12[N]3=C(OC[C@@H]3c3ccccc3)c3c([C]2#[C]1[c]12[Fe]456789%10([cH]1[cH]4[cH]5[cH]26)[cH]1[cH]%10[cH]9[cH]8[cH]71)cccc3
Title of publication	Unprecedented Formation of π-Copper Complexes during Sonogashira Coupling: Synthesis of a Unique, Recyclable, Ethynyl Ferrocene Derived Cu(I) Specific Ligand
Authors of publication	Deb, Mayukh; Kumar, Dheeraj; Singh, Jatinder; Elias, Anil J.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	8
Pages of publication	1086
a	9.5006 ± 0.0012 Å
b	13.0647 ± 0.0016 Å
c	19.113 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2372.4 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0637
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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
237553 (current)	2019-11-24	cif/ Adding structures of 4088419, 4088420, 4088421 via cif-deposit CGI script.	4088421.cif