Crystallography Open Database

Information card for entry 7214132

Preview

Coordinates	7214132.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-bis[4-(N-sec-butyl-N-n-propylamino)-2,6-dihydroxyphenyl]squaraine
Formula	C30 H40 N2 O6
Calculated formula	C30 H40 N2 O6
Title of publication	Structure-property relationship of anilino-squaraines in organic solar cells.
Authors of publication	Brück, S; Krause, C.; Turrisi, R.; Beverina, L.; Wilken, S.; Saak, W.; Lützen, A; Borchert, H.; Schiek, M.; Parisi, J.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	1067 - 1077
a	5.6706 ± 0.0002 Å
b	16.8421 ± 0.0007 Å
c	14.3536 ± 0.0006 Å
α	90°
β	97.943 ± 0.002°
γ	90°
Cell volume	1357.69 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
180472 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/41.	7214132.cif
105766	2014-03-12	cif/ Adding structures of 7214132 via cif-deposit CGI script.	7214132.cif