Crystallography Open Database

Information card for entry 4113054

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Coordinates	4113054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N2 O
Calculated formula	C13 H12 N2 O
Title of publication	Enol-Enamine Tautomerism in Crystals of 1,3-Bis(pyridin-2-yl) Propan-2-one: A Combined Crystallographic and Quantum-Chemical Investigation of the Effect of Packing on Tautomerization Processes
Authors of publication	Oded Godsi; Boaz Turner; Kinga Suwinska; Uri Peskin; Yoav Eichen
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13519 - 13525
a	11.2122 ± 0.0003 Å
b	10.8006 ± 0.0003 Å
c	18.0743 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2188.77 ± 0.1 Å³
Cell temperature	330 ± 2 K
Ambient diffraction temperature	330 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1548
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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