Crystallography Open Database

Information card for entry 4513831

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Coordinates	4513831.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pinacolone
Chemical name	3,3-Dimethyl-2-butanone
Formula	C6 H12 O
Calculated formula	C6 H12 O
Title of publication	Singularities in Molecular Conformation
Authors of publication	Sobczak, Szymon; Katrusiak, Andrzej
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	11
Pages of publication	5530 - 5534
a	5.678 ± 0.0009 Å
b	8.6234 ± 0.0015 Å
c	6.9697 ± 0.0011 Å
α	90°
β	108.215 ± 0.017°
γ	90°
Cell volume	324.16 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
244843 (current)	2019-12-02	cif/4/51/38/ Updated bibliographic information in entries 4513829-4513836.	4513831.cif
177186	2016-03-04	cif/ Adding structures of 4513829, 4513830, 4513831, 4513832, 4513833, 4513834, 4513835, 4513836 via cif-deposit CGI script.	4513831.cif