Crystallography Open Database

Information card for entry 7057856

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Coordinates	7057856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H100 Br6 N16 O9
Calculated formula	C71 H100 Br6 N16 O9
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	17.3616 ± 0.0009 Å
b	20.7181 ± 0.0015 Å
c	23.5639 ± 0.0015 Å
α	90°
β	98.846 ± 0.005°
γ	90°
Cell volume	8375.1 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2997
Residual factor for significantly intense reflections	0.0921
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.241
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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