Crystallography Open Database

Information card for entry 7230539

Preview

Coordinates	7230539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6.26 F1.74 O2
Calculated formula	C9 H6.264 F1.736 O2
Title of publication	Exploring the structural landscape with ‘partial’ fluoro-substitution as a probe
Authors of publication	Chakraborty, Shaunak; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	20
Pages of publication	2793
a	3.769 ± 0.009 Å
b	6.599 ± 0.015 Å
c	31.6 ± 0.07 Å
α	90°
β	91.27 ± 0.03°
γ	90°
Cell volume	786 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1139
Residual factor for significantly intense reflections	0.0957
Weighted residual factors for significantly intense reflections	0.2303
Weighted residual factors for all reflections included in the refinement	0.2547
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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