Crystallography Open Database

Information card for entry 7228486

Preview

Coordinates	7228486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H57 Br4 N3 O11
Calculated formula	C54 H57 Br4 N3 O11
SMILES	Brc1c(O)c2cc(c1O)C(c1cc(c(O)c(Br)c1O)C(c1cc(c(O)c(Br)c1O)C(c1cc(C2CC)c(O)c(Br)c1O)CC)CC)CC.O=n1ccc(C)cc1.O=n1ccc(cc1)C.O=n1ccc(cc1)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	13.8438 ± 0.0004 Å
b	26.2609 ± 0.0006 Å
c	14.0294 ± 0.0003 Å
α	90°
β	91.72 ± 0.002°
γ	90°
Cell volume	5098.1 ± 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	0.0835
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.2028
Weighted residual factors for all reflections included in the refinement	0.2078
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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.	7228486.cif