Crystallography Open Database

Information card for entry 4117574

Preview

Coordinates	4117574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H13 B F15 P
Calculated formula	C33 H13 B F15 P
SMILES	CC1=C([B]([P]1(c1ccccc1)c1ccccc1)(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
Title of publication	New Insights into Frustrated Lewis Pairs: Structural Investigations of Intramolecular Phosphane-Borane Adducts by Using Modern Solid-State NMR Techniques and DFT Calculations
Authors of publication	Thomas Wiegand; Hellmut Eckert; Olga Ekkert; Roland Fröhlich; Gerald Kehr; Gerhard Erker; Stefan Grimme
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4236 - 4249
a	9.8119 ± 0.0004 Å
b	12.8887 ± 0.0011 Å
c	14.0085 ± 0.0013 Å
α	102.693 ± 0.004°
β	95.542 ± 0.004°
γ	106.709 ± 0.004°
Cell volume	1630.9 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178946 (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 4/11/75.	4117574.cif
74694	2013-03-03	cif/ Adding structures of 4117574 via cif-deposit CGI script.	4117574.cif