Crystallography Open Database

Information card for entry 7019728

7019727 << 7019728 >> 7019729

Preview

Coordinates	7019728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 B F15 P
Calculated formula	C36 H33 B F15 P
SMILES	[P+](C(C)=C=C=C([B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)(C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Frustrated Lewis pair addition to conjugated diynes: Formation of zwitterionic 1,2,3-butatriene derivatives.
Authors of publication	Feldhaus, Philipp; Schirmer, Birgitta; Wibbeling, Birgit; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	30
Pages of publication	9135 - 9142
a	14.0349 ± 0.0005 Å
b	13.4667 ± 0.0004 Å
c	19.4024 ± 0.0006 Å
α	90°
β	102.704 ± 0.003°
γ	90°
Cell volume	3577.4 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0551
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179901 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/97.	7019728.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019728.cif
64287	2012-08-12	cif/ Adding structures of 7019725, 7019726, 7019727, 7019728, 7019729, 7019730 via cif-deposit CGI script.	7019728.cif