Crystallography Open Database

Information card for entry 7150541

Preview

Coordinates	7150541.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-(1,2-Dihydro-1,1-dimethylbenzo(c)quinolinium-2-yl) - dicyanomethide
Chemical name	5-(1,2-Dihydro-1,1-dimethylbenzo(c)quinolinium-2-yl) -dicyanomethide
Formula	C18 H15 N3
Calculated formula	C18 H15 N3
SMILES	[N+]1(c2c(cccc2)c2c(cccc2)[C@H]1[C-](C#N)C#N)(C)C
Title of publication	Interactions and reactions in some 2,2′-disubstituted biphenyls—an open or shut case
Authors of publication	O'Leary, Jane; Wallis, John D.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2009
Journal volume	7
Journal issue	2
Pages of publication	225 - 228
a	11.4599 ± 0.0004 Å
b	8.2053 ± 0.0003 Å
c	14.7752 ± 0.0007 Å
α	90°
β	92.142 ± 0.001°
γ	90°
Cell volume	1388.37 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
180291 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/05.	7150541.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150541.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150541.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7150541.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150541.cif