Crystallography Open Database

Information card for entry 7216763

Preview

Coordinates	7216763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 N2 O3
Calculated formula	C33 H36 N2 O3
SMILES	C(=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)(c1ccc(cc1)N(C)C)c1ccc(cc1)/C=C(/C(=O)O)C#N
Title of publication	Data mining with molecular design rules identifies new class of dyes for dye-sensitised solar cells.
Authors of publication	Cole, Jacqueline M.; Low, Kian Sing; Ozoe, Hiroaki; Stathi, Panagiota; Kitamura, Chitoshi; Kurata, Hiroyuki; Rudolf, Petra; Kawase, Takeshi
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	48
Pages of publication	26684 - 26690
a	6.1664 ± 0.0003 Å
b	23.5787 ± 0.0009 Å
c	20.6871 ± 0.0007 Å
α	90°
β	99.961 ± 0.001°
γ	90°
Cell volume	2962.5 ± 0.2 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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	0.1492
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.2219
Weighted residual factors for all reflections included in the refinement	0.3128
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation probe	x-ray
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
180498 (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 7/21/67.	7216763.cif
128428	2014-12-06	cif/ Updating files of 7216763 Original log message: Adding full bibliography for 7216763.cif.	7216763.cif
118044	2014-06-25	cif/ Adding structures of 7216763 via cif-deposit CGI script.	7216763.cif