Crystallography Open Database

Information card for entry 4509678

Preview

Coordinates	4509678.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1'-Diphenyl-3,3'-methylenediimidazolium bis(bromide)
Formula	C19 H20 Br2 N4 O
Calculated formula	C19 H20 Br2 N4 O
SMILES	[Br-].[Br-].O.n1(c[n+](cc1)c1ccccc1)Cn1c[n+](cc1)c1ccccc1
Title of publication	Development ofN,N′-Diaromatic Diimidazolium Cations: Arene Interactions for Highly Organized Crystalline Materials
Authors of publication	Leclercq, Loïc; Noujeim, Nadim; Schmitzer, Andreea R.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	11
Pages of publication	4784
a	9.8029 ± 0.0003 Å
b	12.4532 ± 0.0004 Å
c	16.2953 ± 0.0005 Å
α	89.42 ± 0.001°
β	89.667 ± 0.001°
γ	77.057 ± 0.002°
Cell volume	1938.64 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0362
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179632 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/96.	4509678.cif
97436	2014-01-29	cif/ Adding structures of 4509678, 4509679, 4509680, 4509681 via cif-deposit CGI script.	4509678.cif