Crystallography Open Database

Information card for entry 1566183

Preview

Coordinates	1566183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H62 Fe2 N2 O4 P4
Calculated formula	C48 H62 Fe2 N2 O4 P4
SMILES	C1(=O)N(C(=[P][P]21[Fe]1345(C#[O])([cH]6[cH]1[cH]3[cH]4[cH]56)[P]1(C(=O)N(C(=[P]1)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[Fe]13452(C#[O])[cH]2[cH]1[cH]3[cH]4[cH]52)C(C)(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Anionic 1-Aza-3,4-diphospholides as redox active ligands
Authors of publication	Suter, Riccardo; Gilliard, Robert J.; Iskandarov, Javad; Benkő, Zoltan; Wörle, Michael; Grützmacher, Hansjörg
Journal of publication	Inorganica Chimica Acta
Year of publication	2021
Journal volume	520
Pages of publication	120274
a	15.9732 ± 0.0009 Å
b	9.7552 ± 0.0004 Å
c	16.3655 ± 0.0009 Å
α	90°
β	116.026 ± 0.007°
γ	90°
Cell volume	2291.5 ± 0.2 Å³
Cell temperature	108.9 ± 0.3 K
Ambient diffraction temperature	108.9 ± 0.3 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
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
272296 (current)	2022-01-27	cif/ Adding structures of 1566183 via cif-deposit CGI script.	1566183.cif