Crystallography Open Database

Information card for entry 1547387

Preview

Coordinates	1547387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 Fe O S
Calculated formula	C32 H38 Fe O S
SMILES	[cH]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[c]1(S(=O)c2ccc(cc2)C)[c]6([cH]7[cH]8[cH]91)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Modular chiral gold(i) phosphite complexes
Authors of publication	Nicolas Delpont; Imma Escofet; Patricia Perez-Galen; Dirk Spiegl; Mihai Raducan; Christophe Bour; Riccardo Sinisi; Antonio M. Echavarrena
Journal of publication	Catalysis Science & Technology
Year of publication	2013
Journal volume	3
Pages of publication	3007 - 3012
a	9.6442 ± 0.0011 Å
b	15.8547 ± 0.0015 Å
c	17.74 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2712.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0532
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
288243 (current)	2023-12-12	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_diffrn_measurement_specimen_support' data name.	1547387.cif
201360	2017-09-27	cif/ Adding structures of 1547387 via cif-deposit CGI script.	1547387.cif