Crystallography Open Database

Information card for entry 4022058

4022057 << 4022058 >> 4022059

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Structure parameters

Chemical name	4-(buta-1,3-diynyl)-pyridine
Formula	C9 H5 N
Calculated formula	C9 H5 N
SMILES	n1ccc(cc1)C#CC#C
Title of publication	Are Terminal Aryl Butadiynes Stable? Synthesis and X-ray Crystal Structures of a Series of Aryl- and Heteroaryl-butadiynes (Ar-C\τbC-C\τbC-H)
Authors of publication	Kara West; Changsheng Wang; Andrei S. Batsanov; Martin R. Bryce
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	8541 - 8544
a	3.8203 ± 0.0004 Å
b	8.8878 ± 0.0009 Å
c	10.3102 ± 0.0011 Å
α	104.261 ± 0.004°
β	92.738 ± 0.004°
γ	92.274 ± 0.004°
Cell volume	338.42 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	0.858
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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