Crystallography Open Database

Information card for entry 1558141

Preview

Coordinates	1558141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 Cl2 Cu Fe N3 O4
Calculated formula	C33 H40 Cl2 Cu Fe N3 O4
SMILES	[Cu]([N]#C[Fe](C#[O])(C#[O])(C#[O])C#[O])=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.ClCCl
Title of publication	Synthesis and characterization of heterometallic complexes involving coinage metals and isoelectronic Fe(CO)<sub>5</sub>, [Mn(CO)<sub>5</sub>]<sup>-</sup> and [Fe(CO)<sub>4</sub>CN]<sup>-</sup> ligands.
Authors of publication	Ponduru, Tharun Teja; Wang, Guocang; Manoj, Sai; Pan, Sudip; Zhao, Lili; Frenking, Gernot; Dias, H. V. Rasika
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	25
Pages of publication	8566 - 8581
a	11.1739 ± 0.0007 Å
b	18.4203 ± 0.0011 Å
c	18.3635 ± 0.0011 Å
α	90°
β	106.685 ± 0.002°
γ	90°
Cell volume	3620.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	7
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	0.0366
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
253894 (current)	2020-07-06	cif/ Updating files of 1558136, 1558137, 1558138, 1558139, 1558140, 1558141 Original log message: Adding full bibliography for 1558136--1558141.cif.	1558141.cif
252452	2020-05-29	cif/ Adding structures of 1558136, 1558137, 1558138, 1558139, 1558140, 1558141 via cif-deposit CGI script.	1558141.cif