Crystallography Open Database

Information card for entry 7057858

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Coordinates	7057858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H132 I6 N16 O10 S
Calculated formula	C86 H132 I6 N16 O10 S
Title of publication	Neutral host‒guest capsular associations by a homologous halophenyl-substituted organic tris-urea receptor series: solid and solution state studies
Authors of publication	Manna, Utsab; Das, Gopal
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	23
Pages of publication	19164
a	18.049 ± 0.0006 Å
b	21.7263 ± 0.0006 Å
c	28.4345 ± 0.001 Å
α	90°
β	107.237 ± 0.003°
γ	90°
Cell volume	10649.5 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1184
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1893
Goodness-of-fit parameter for all reflections included in the refinement	0.906
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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