Crystallography Open Database

Information card for entry 7050217

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Structure parameters

Formula	C21 Br3 F12 N3 O3
Calculated formula	C21 Br3 F12 N3 O3
SMILES	Brc1c(F)c(F)c(Oc2nc(Oc3c(F)c(F)c(Br)c(F)c3F)nc(Oc3c(F)c(F)c(Br)c(F)c3F)n2)c(F)c1F
Title of publication	Modification of channel structures by fluorination
Authors of publication	Katharina Reichenbächer; Heike I. Süss; Helen Stoeckli-Evans; Silvia Bracco; Piero Sozzani; Edwin Weber; Jürg Hulliger
Journal of publication	New J. Chem.
Year of publication	2004
Journal volume	28
Journal issue	3
Pages of publication	393 - 397
a	6.2648 ± 0.0006 Å
b	17.8465 ± 0.0017 Å
c	20.782 ± 0.002 Å
α	86.114 ± 0.012°
β	84.699 ± 0.012°
γ	88.033 ± 0.011°
Cell volume	2307.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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