Crystallography Open Database

Information card for entry 4108018

Preview

Coordinates	4108018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9.33 H11 F2 N2 O4.17
Calculated formula	C9.33 H10.99 F2 N2 O4.165
Title of publication	Comprehensive Structural Studies of 2',3'-Difluorinated Nucleosides: Comparison of Theory, Solution, and Solid State
Authors of publication	Joseph J. Barchi; Rajeshri G. Karki; Marc C. Nicklaus; Maqbool A. Siddiqui; Clifford George; Igor A. Mikhailopulo; Victor E. Marquez
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	9048 - 9057
a	23.159 ± 0.001 Å
b	23.159 ± 0.001 Å
c	7.016 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	3258.8 ± 0.5 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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