Crystallography Open Database

Information card for entry 4102926

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Structure parameters

Common name	EMS-VIII-007D
Chemical name	bertozzi01
Formula	C36 H30 F6
Calculated formula	C36 H30 F6
SMILES	c12c(c3c(c4c1c1c(CCCC4(F)F)cccc1)C(CCCc1c3cccc1)(F)F)c1c(CCCC2(F)F)cccc1
Title of publication	Difluorobenzocyclooctyne: Synthesis, Reactivity, and Stabilization by β-Cyclodextrin
Authors of publication	Ellen M. Sletten; Hitomi Nakamura; John C. Jewett; Carolyn R. Bertozzi
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	11799 - 11805
a	9.0552 ± 0.0004 Å
b	12.8869 ± 0.0006 Å
c	12.0073 ± 0.0005 Å
α	90°
β	103.344 ± 0.002°
γ	90°
Cell volume	1363.34 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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