Crystallography Open Database

Information card for entry 4323068

Preview

Coordinates	4323068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 Br2 F8 In2 O4
Calculated formula	C28 H32 Br2 F8 In2 O4
SMILES	Br[In]1(c2c(F)c(c(c(c2[In](Br)(c2c1c(c(c(c2F)F)F)F)([O]1CCCC1)[O]1CCCC1)F)F)F)([O]1CCCC1)[O]1CCCC1
Title of publication	Perfluorinated Diindacycles
Authors of publication	Martin Tschinkl; Annette Schier; Jürgen Riede; François P. Gabbaï
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	5097 - 5101
a	10.258 ± 0.001 Å
b	13.926 ± 0.001 Å
c	11.892 ± 0.001 Å
α	90°
β	97.86 ± 0.01°
γ	90°
Cell volume	1682.8 ± 0.3 Å³
Cell temperature	195 ± 2 K
Ambient diffraction temperature	195 ± 2 K
Number of distinct elements	6
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	0.0706
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for all reflections	0.1121
Weighted residual factors for significantly intense reflections	0.0983
Goodness-of-fit parameter for all reflections	1.035
Goodness-of-fit parameter for significantly intense reflections	1.113
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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