Crystallography Open Database

Information card for entry 7118155

Preview

Coordinates	7118155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 F3 N O3 P Pt S Si
Calculated formula	C29 H41 F3 N O3 P Pt S Si
SMILES	[Pt]12(OS(=O)(=O)C(F)(F)F)[P](C3CCCCC3)(C3CCCCC3)c3ccccc3[Si]1(C)c1ccccc1C[N]2(C)C
Title of publication	Fluorine-controlled C-H borylation of arenes catalyzed by a PSiN-pincer platinum complex
Authors of publication	Jun Takaya; Shisei Ito; Hironori Nomoto; Narumasa Saito; Naohiro Kirai; Nobuharu Iwasawa
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	17662
a	9.8511 ± 0.0014 Å
b	20.837 ± 0.003 Å
c	15.443 ± 0.002 Å
α	90°
β	99.5203 ± 0.0017°
γ	90°
Cell volume	3126.3 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	9
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	0.0458
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.233
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118155.cif
171419	2015-12-10	cif/ Adding structures of 7118155 via cif-deposit CGI script.	7118155.cif