Crystallography Open Database

Information card for entry 2006612

2006611 << 2006612 >> 2006613

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2006612.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	5,5-dimethyl-1,3-cyclohexanedione
Formula	C8 H12 O2
Calculated formula	C8 H12 O2
SMILES	C1(=CC(=O)CC(C)(C)C1)O
Title of publication	Dimedone at 133K
Authors of publication	Bolte, Michael; Scholtyssik, Maria
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	10
Pages of publication	IUC9700013
a	9.974 ± 0.0002 Å
b	6.752 ± 0.0001 Å
c	12.4097 ± 0.0002 Å
α	90°
β	110.34 ± 0.001°
γ	90°
Cell volume	783.61 ± 0.02 Å³
Cell temperature	133 K
Ambient diffraction temperature	133 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for all reflections	0.091
Weighted residual factors for significantly intense reflections	0.0872
Goodness-of-fit parameter for all reflections	1.066
Goodness-of-fit parameter for significantly intense reflections	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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