Crystallography Open Database

Information card for entry 2020744

2020743 << 2020744 >> 2020745

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Structure parameters

Formula	C12 H9 F N2 O
Calculated formula	C12 H9 F N2 O
SMILES	Oc1ccc(N=Nc2ccc(F)cc2)cc1
Title of publication	Characterization of fluorine-centred `F...O' σ-hole interactions in the solid state
Authors of publication	Sirohiwal, Abhishek; Hathwar, Venkatesha R.; Dey, Dhananjay; Regunathan, Roshni; Chopra, Deepak
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2017
Journal volume	73
Journal issue	2
a	9.7681 ± 0.0007 Å
b	10.5358 ± 0.0007 Å
c	10.574 ± 0.0008 Å
α	90°
β	114.134 ± 0.004°
γ	90°
Cell volume	993.1 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0869
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
194250 (current)	2017-03-15	cif/ hkl/ Adding structures of 2020744 via cif-deposit CGI script.	2020744.cif 2020744.hkl