Crystallography Open Database

Information card for entry 4117983

Preview

Coordinates	4117983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H36 B N7 O Pt
Calculated formula	C25 H36 B N7 O Pt
SMILES	[Pt]12(C)(C)(C(=O)NCc3ccccc3)[n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C
Title of publication	Seeking a Mechanistic Analogue of the Water-Gas Shift Reaction: Carboxamido Ligand Formation and Isocyanate Elimination from Complexes Containing the Tp'PtMe Fragment
Authors of publication	Bryan E. Frauhiger; Matthew T. Ondisco; Peter S. White; Joseph L. Templeton
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8902 - 8910
a	8.1004 ± 0.0003 Å
b	9.5201 ± 0.0003 Å
c	18.1022 ± 0.0007 Å
α	78.606 ± 0.002°
β	77.336 ± 0.003°
γ	77.1 ± 0.002°
Cell volume	1311.34 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.198
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117983.cif
75127	2013-03-08	cif/ Adding structures of 4117983 via cif-deposit CGI script.	4117983.cif