Crystallography Open Database

Information card for entry 1517390

Preview

Coordinates	1517390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 B2 F8 N2
Calculated formula	C22 H18 B2 F8 N2
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[n+]1(cc2ccc3c[n+](C)c4ccccc4c3c2c2ccccc12)C
Title of publication	Photophysical and Electrochemical Characterization of a Helical Viologen, N,N'-Dimethyl-5,10-diaza[5]helicene.
Authors of publication	Zhang, Xiaoping; Clennan, Edward L.; Arulsamy, Navamoney
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4610
a	22.1736 ± 0.0005 Å
b	8.6842 ± 0.0002 Å
c	10.5294 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2027.54 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
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.	1517390.cif
123133	2014-09-06	cif/ Updating files of 1517390 Original log message: Adding full bibliography for 1517390.cif.	1517390.cif
122168	2014-08-18	cif/ Adding structures of 1517390 via cif-deposit CGI script.	1517390.cif