Crystallography Open Database

Information card for entry 4031350

Preview

Coordinates	4031350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 B F4 N2
Calculated formula	C21 H21 B F4 N2
SMILES	[N+]1(C)=C(/C(c2ccccc12)=C/c1c2c(n(c1C)C)cccc2)C.[B](F)(F)(F)[F-]
Title of publication	Structure and Reactivity of Indolylmethylium Ions: Scope and Limitations in Synthetic Applications.
Authors of publication	Follet, Elsa; Berionni, Guillaume; Mayer, Peter; Mayr, Herbert
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8643 - 8656
a	7.6174 ± 0.0004 Å
b	8.8763 ± 0.0005 Å
c	15.4323 ± 0.0007 Å
α	90°
β	117.703 ± 0.002°
γ	90°
Cell volume	923.83 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4031350.cif
154716	2015-09-06	cif/ Updating files of 4031347, 4031348, 4031349, 4031350, 4031351 Original log message: Adding full bibliography for 4031347--4031351.cif.	4031350.cif
153497	2015-08-19	cif/ Adding structures of 4031347, 4031348, 4031349, 4031350, 4031351 via cif-deposit CGI script.	4031350.cif