Crystallography Open Database

Information card for entry 2019031

2019030 << 2019031 >> 2019032

Preview

Coordinates	2019031.cif
Original IUCr paper	HTML

Structure parameters

Common name	1,4-bis(ferrocenylphenylethynyl)anthraquinone
Chemical name	1,4-Bis[2-(4-ferrocenylphenyl)ethynyl]anthraquinone
Formula	C50 H32 Fe2 O2
Calculated formula	C50 H32 Fe2 O2
SMILES	c1c(c2c(c(c1)C#Cc1ccc(cc1)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)C(=O)c1c(C2=O)cccc1)C#Cc1ccc(cc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
Title of publication	1,4-Bis[2-(4-ferrocenylphenyl)ethynyl]anthraquinone from synchrotron X-ray powder diffraction
Authors of publication	Sachiko, Maki; Nishibori, Eiji; Aoyagi, Shinobu; Sakata, Makoto; Takata, Masaki; Kondo, Mio; Murata, Masaki; Sakamoto, Ryota; Nishihara, Hiroshi
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	696 - 703
a	7.5426 ± 0.0001 Å
b	10.1265 ± 0.0001 Å
c	23.282 ± 0.0003 Å
α	92.5207 ± 0.0012°
β	95.7302 ± 0.0014°
γ	97.0177 ± 0.0011°
Cell volume	1753.3 ± 0.04 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.034
Goodness-of-fit parameter for all reflections	1.44
Method of determination	powder diffraction
Diffraction radiation wavelength	1.00123 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019031.cif
87392	2013-08-27	cif/ Adding structures of 2019030, 2019031, 2019032 via cif-deposit CGI script.	2019031.cif