Crystallography Open Database

Information card for entry 2019032

2019031 << 2019032 >> 2019033

Preview

Coordinates	2019032.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	7.756 ± 0.0002 Å
b	9.9761 ± 0.0003 Å
c	24.4467 ± 0.0008 Å
α	90.764 ± 0.001°
β	101.61 ± 0.001°
γ	95.104 ± 0.001°
Cell volume	1844.56 ± 0.1 Å³
Cell temperature	500 K
Ambient diffraction temperature	500 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	0.031
Goodness-of-fit parameter for all reflections	1.44
Method of determination	powder diffraction
Diffraction radiation wavelength	1.00164 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.	2019032.cif
87392	2013-08-27	cif/ Adding structures of 2019030, 2019031, 2019032 via cif-deposit CGI script.	2019032.cif