Crystallography Open Database

Information card for entry 2022829

2022828 << 2022829 >> 2022830

Preview

Coordinates	2022829.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>,<i>E</i>)-1,3-(3,4:9,10-Dibenzododeca-1,11-diene-5,7-diyne-1,12-\ diyl)benzene
Formula	C26 H16
Calculated formula	C26 H16
Title of publication	Synthesis, optical properties and crystal structure of (E,E)-1,3-(3,4:9,10-dibenzododeca-1,11-diene-5,7-diyne-1,12-diyl)benzene
Authors of publication	Watanabe, Hikaru; Sato, Takuma; Sumita, Michiki; Shiroyama, Mei; Sugawara, Daichi; Tokuyama, Tomoki; Okuda, Yasuhiro; Wakamatsu, Kan; Akashi, Haruo; Orita, Akihiro
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	8
Pages of publication	757 - 761
a	4.6034 ± 0.0002 Å
b	15.1542 ± 0.0007 Å
c	24.1754 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1686.5 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
285385 (current)	2023-07-29	cif/ hkl/ Adding structures of 2022829 via cif-deposit CGI script.	2022829.cif