Crystallography Open Database

Information card for entry 4036650

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Structure parameters

Formula	C10 H12 N2 O
Calculated formula	C10 H12 N2 O
SMILES	O1CCN(C(=C\C#N)\C#CC)CC1
Title of publication	Synthesis, Chemistry, and Photochemistry of Methylcyanobutadiyne in the Context of Space Science.
Authors of publication	Kerisit, Nicolas; Rouxel, Cédric; Colombel-Rouen, Sophie; Toupet, Loïc; Guillemin, Jean-Claude; Trolez, Yann
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	9
Pages of publication	3560 - 3567
a	4.3708 ± 0.0002 Å
b	13.7544 ± 0.0005 Å
c	15.5815 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	936.72 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0455
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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