Crystallography Open Database

Information card for entry 4308531

Preview

Coordinates	4308531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 V2
Calculated formula	C28 H22 V2
SMILES	[V]123456789%10([cH]%11[cH]1[cH]2[cH]3[c]4%11C#CC#C[c]12[cH]3[V]4%11%12%13%14%15%16%171([cH]3[cH]4[cH]2%11)[cH]1[cH]%12[cH]%13[cH]%14[cH]%15[cH]%16[cH]%171)[cH]1[cH]5[cH]6[cH]7[cH]8[cH]9[cH]%101
Title of publication	Di([5]trovacenyl)ethyne, Di([5]trovacenyl)butadiyne, and Di-1,4-([5]trovacenylethynyl)benzene: Electrocommunication and Magnetocommunication Mediated by C\τbC, C\τbCC\τbC and C\τbCC6H4C\τbC Spacers
Authors of publication	Christoph Elschenbroich; Jörn Plackmeyer; Mathias Nowotny; Klaus Harms; Jürgen Pebler; Olaf Burghaus
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	955 - 963
a	11.1333 ± 0.0009 Å
b	12.3627 ± 0.0009 Å
c	15.2079 ± 0.001 Å
α	90°
β	91.26 ± 0.009°
γ	90°
Cell volume	2092.7 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
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	0.095
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1851
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.