Crystallography Open Database

Information card for entry 7211888

Preview

Coordinates	7211888.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-(2-(2-(1,1-Dimethyl-5,6-dihydro-1H,4H-pyrrolo(3,2,1-ij) quinolin-2-ylidene)-ethylidene)-3-oxo-indan-1-ylidene) -malononitrile
Chemical name	2-{2-[2-(1,1-Dimethyl-5,6-dihydro-1H,4H-pyrrolo[3,2,1-ij] quinolin-2-ylidene)-ethylidene]-3-oxo-indan-1-ylidene} -malononitrile
Formula	C27 H21 N3 O
Calculated formula	C27 H21 N3 O
Title of publication	Tailored merocyanine dyes for solution-processed BHJ solar cells
Authors of publication	Bürckstümmer, Hannah; Kronenberg, Nils Michael; Gsänger, Marcel; Stolte, Matthias; Meerholz, Klaus; Würthner, Frank
Journal of publication	Journal of Materials Chemistry
Year of publication	2010
Journal volume	20
Journal issue	2
Pages of publication	240
a	8.1678 ± 0.0006 Å
b	21.9108 ± 0.0017 Å
c	23.0033 ± 0.0018 Å
α	90°
β	94.181 ± 0.001°
γ	90°
Cell volume	4105.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7211888.cif
92456	2014-01-12	cif/ Adding structures of 7211888 via cif-deposit CGI script.	7211888.cif