Crystallography Open Database

Information card for entry 7127160

Preview

Coordinates	7127160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 B F6 N
Calculated formula	C31 H32 B F6 N
SMILES	[B]1(C(=C\C(C)(C)C)\c2ccccc2/C1=C\C(C)(C)C)(c1c(ccc(c1)C(F)(F)F)C(F)(F)F)[n]1ccccc1
Title of publication	Using the FpXylBH<sub>2</sub>•SMe<sub>2</sub> reagent for the regioselective synthesis of cyclic bis(alkenyl)boranes.
Authors of publication	Škoch, Karel; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	81
Pages of publication	12178 - 12181
a	8.7063 ± 0.0004 Å
b	17.2992 ± 0.001 Å
c	18.1817 ± 0.0009 Å
α	90°
β	93.565 ± 0.003°
γ	90°
Cell volume	2733.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0994
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
260619 (current)	2021-01-07	cif/ Updating files of 7127153, 7127154, 7127155, 7127156, 7127157, 7127158, 7127159, 7127160 Original log message: Adding full bibliography for 7127153--7127160.cif.	7127160.cif
255807	2020-09-03	cif/ Adding structures of 7127153, 7127154, 7127155, 7127156, 7127157, 7127158, 7127159, 7127160 via cif-deposit CGI script.	7127160.cif