Crystallography Open Database

Information card for entry 7112653

Preview

Coordinates	7112653.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pt-complex
Chemical name	Pt-complex
Formula	C23 H36 B N2 Na O4.25 Pt
Calculated formula	C23 H36 B N2 Na O4.25 Pt
SMILES	[B]1(OC)(c2[n]([Pt]([n]3c1cccc3)(OC)OC)cccc2)C12CCCC1CCC2.[Na+].OC.C1OCCC1
Title of publication	Oxidative C(sp3)-H bond cleavage, C-C and C[double bond, length as m-dash]C coupling at a boron center with O2 as the oxidant mediated by platinum(II)
Authors of publication	S. Pal; P. Y. Zavalij; A. N. Vedernikov
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5376
a	17.5793 ± 0.0011 Å
b	17.8585 ± 0.0011 Å
c	17.6641 ± 0.0011 Å
α	90°
β	116.313 ± 0.0008°
γ	90°
Cell volume	4970.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0424
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112653.cif
180240	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112653.cif
111529	2014-04-24	cif/ Adding structures of 7112650, 7112651, 7112652, 7112653 via cif-deposit CGI script.	7112653.cif