Crystallography Open Database

Information card for entry 7228480

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Structure parameters

Formula	C49 H52 Br4 N2 O11
Calculated formula	C49 H52 Br4 N2 O11
SMILES	Brc1c(O)c2cc(c1O)C(CC)c1cc(c(O)c(Br)c1O)C(CC)c1cc(c(O)c(Br)c1O)C(CC)c1cc(c(O)c(Br)c1O)C2CC.O=n1ccccc1.O=n1ccccc1.O=C(C)C
Title of publication	Endo-/Exo- and Halogen Bonded Complexes of Conformationally Rigid Cethyl-2-bromoresorcinarene and aromatic N-oxides
Authors of publication	Puttreddy, Rakesh; Beyeh, Ngong Kodiah; Ras, Robin H.A.; Trant, John; Rissanen, Kari
Journal of publication	CrystEngComm
Year of publication	2017
a	13.7077 ± 0.0004 Å
b	13.9155 ± 0.0004 Å
c	13.9398 ± 0.0004 Å
α	90.621 ± 0.002°
β	116.716 ± 0.003°
γ	96.052 ± 0.002°
Cell volume	2356.83 ± 0.13 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 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	0.0327
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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