Crystallography Open Database

Information card for entry 1514378

Preview

Coordinates	1514378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H42 B F22 N P2 Pt
Calculated formula	C55 H42 B F22 N P2 Pt
SMILES	[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c12c(cc(cc1)F)[P](C(C)C)(C(C)C)[Pt]1([NH]2c2ccc(cc2[P]1(C(C)C)C(C)C)F)c1ccc(cc1)C
Title of publication	Frustrated Lewis pair-like splitting of aromatic C‒H bonds and abstraction of halogen atoms by a cationic [(FPNP)Pt]+ species
Authors of publication	DeMott, Jessica C.; Bhuvanesh, Nattamai; Ozerov, Oleg V.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	2
Pages of publication	642
a	15.6555 ± 0.0015 Å
b	18.868 ± 0.0018 Å
c	18.2423 ± 0.0018 Å
α	90°
β	98.761 ± 0.001°
γ	90°
Cell volume	5325.7 ± 0.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514378.cif
110113	2014-04-18	cif/ Adding structures of 1514378, 1514379, 1514380 via cif-deposit CGI script.	1514378.cif