Crystallography Open Database

Information card for entry 4508806

Preview

Coordinates	4508806.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-fluoro-2-oxindole
Formula	C8 H6 F N O
Calculated formula	C8 H6 F N O
SMILES	Fc1cc2CC(=O)Nc2cc1
Title of publication	An Experiment in Crystal Structure Prediction by Popular Vote
Authors of publication	Day, Graeme M.; Motherwell, W. D. Sam
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	9
Pages of publication	1985
a	4.3901 ± 0.0003 Å
b	7.1531 ± 0.0005 Å
c	11.0189 ± 0.0008 Å
α	90°
β	92.88 ± 0.003°
γ	90°
Cell volume	345.59 ± 0.04 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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