Crystallography Open Database

Information card for entry 1514657

Preview

Coordinates	1514657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H26 B F15 N P
Calculated formula	C44 H26 B F15 N P
SMILES	P(C(=C([B](C#[N]C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)\c1c(c(c(c(c1F)F)F)F)F)\c1ccc(cc1)C)(c1ccccc1)c1ccccc1
Title of publication	Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs
Authors of publication	Ekkert, Olga; Miera, Greco González; Wiegand, Thomas; Eckert, Hellmut; Schirmer, Birgitta; Petersen, Jeffrey L.; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2657
a	13.8351 ± 0.0008 Å
b	11.5678 ± 0.0008 Å
c	30.569 ± 0.003 Å
α	90°
β	101.896 ± 0.007°
γ	90°
Cell volume	4787.2 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.0858
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1936
Weighted residual factors for all reflections included in the refinement	0.2077
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
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.	1514657.cif
110213	2014-04-18	cif/ Adding structures of 1514655, 1514656, 1514657, 1514658, 1514659, 1514660 via cif-deposit CGI script.	1514657.cif