Crystallography Open Database

Information card for entry 7112188

Preview

Coordinates	7112188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 F6 N2 O6 S2
Calculated formula	C44 H31 F6 N3 O6 S2
SMILES	S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[n+]1(c2c(c(C3=C(c4cccc5cccc3c45)c3c4ccccc4[n+](c4ccccc34)C)c3c1cccc3)cccc2)C.N#CC
Title of publication	Preparation and structure of acenaphthylene-1,2-diyldi(9-acridine) derivatives with a long C[double bond, length as m-dash]C bond
Authors of publication	Takashi Takeda; Yasuto Uchimura; Hidetoshi Kawai; Ryo Katoono; Kenshu Fujiwara; Takanori Suzuki
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3924
a	12.972 ± 0.003 Å
b	13.438 ± 0.003 Å
c	13.49 ± 0.003 Å
α	67.715 ± 0.013°
β	67.1 ± 0.012°
γ	82.254 ± 0.015°
Cell volume	2004.2 ± 0.8 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180235 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112188.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112188.cif
108111	2014-03-27	cif/ Adding structures of 7112185, 7112186, 7112187, 7112188, 7112189, 7112190, 7112191, 7112192 via cif-deposit CGI script.	7112188.cif