Crystallography Open Database

Information card for entry 4504819

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Coordinates	4504819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 F N
Calculated formula	C6 H5 F N
Title of publication	In Situ Cryo-Crystallization of Fluorinated Amines: A Comparative Study of Cooperative Intermolecular Interactions Involving Ordered and Disordered Fluorine
Authors of publication	Chopra, Deepak; Thiruvenkatam, Vijay; Row, Tayur. N. Guru
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	4
Pages of publication	843
a	16.347 ± 0.013 Å
b	11.142 ± 0.013 Å
c	9.425 ± 0.009 Å
α	90°
β	103.36 ± 0.02°
γ	90°
Cell volume	1670 ± 3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1562
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.2004
Weighted residual factors for all reflections included in the refinement	0.2465
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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