Crystallography Open Database

Information card for entry 7228487

Preview

Coordinates	7228487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H56 Br4 N2 O11
Calculated formula	C57 H56 Br4 N2 O11
SMILES	Brc1c(O)c2cc(c1O)C(c1cc(C(c3cc(C(c4cc(C2CC)c(O)c(Br)c4O)CC)c(O)c(Br)c3O)CC)c(O)c(Br)c1O)CC.O=n1c2ccccc2ccc1.O=C(C)C.O=n1cccc2c1cccc2
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	14.1188 ± 0.0003 Å
b	26.2939 ± 0.0006 Å
c	14.324 ± 0.0003 Å
α	90°
β	91.644 ± 0.002°
γ	90°
Cell volume	5315.4 ± 0.2 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	5
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	0.1002
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.217
Weighted residual factors for all reflections included in the refinement	0.2249
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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

Version history

Revision	Date	Message	Files
197869 (current)	2017-06-16	cif/ Adding structures of 7228476, 7228477, 7228478, 7228479, 7228480, 7228481, 7228482, 7228483, 7228484, 7228485, 7228486, 7228487 via cif-deposit CGI script.	7228487.cif