Crystallography Open Database

Information card for entry 4123485

Preview

Coordinates	4123485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H23 Br2 F2 N2 O P
Calculated formula	C30 H23 Br2 F2 N2 O P
SMILES	c12c[n+](ccc1c1cc[n+](cc1P2(=O)c1ccccc1)Cc1ccc(cc1)F)Cc1ccc(cc1)F.[Br-].[Br-]
Title of publication	Synthesis and tunability of highly electron-accepting, N-benzylated "phosphaviologens".
Authors of publication	Stolar, Monika; Borau-Garcia, Javier; Toonen, Mark; Baumgartner, Thomas
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	9
Pages of publication	3366 - 3371
a	23.5082 ± 0.0005 Å
b	7.7039 ± 0.0007 Å
c	33.317 ± 0.002 Å
α	90°
β	97.607 ± 0.002°
γ	90°
Cell volume	5980.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1041
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
179036 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/34.	4123485.cif
134816	2015-04-04	cif/ Updating files of 4123485 Original log message: Adding full bibliography for 4123485.cif.	4123485.cif
132680	2015-03-04	cif/ Adding structures of 4123485 via cif-deposit CGI script.	4123485.cif