Crystallography Open Database

Information card for entry 4103997

Preview

Coordinates	4103997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 F3 I2 O
Calculated formula	C14 H9 F3 I2 O
SMILES	OC(c1c(I)cccc1)(c1c(I)cccc1)C(F)(F)F
Title of publication	Pentacoordinate Organoantimony Compounds That Isomerize by Turnstile Rotation
Authors of publication	Shiro Matsukawa; Hideaki Yamamichi; Yohsuke Yamamoto; Kaori Ando
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3418 - 3419
a	14.716 ± 0.0002 Å
b	9.741 ± 0.0001 Å
c	20.998 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3010.03 ± 0.07 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.171
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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