Crystallography Open Database

Information card for entry 7228484

Preview

Coordinates	7228484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H62 Br4 N2 O12
Calculated formula	C60 H62 Br4 N2 O12
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	25.3967 ± 0.0006 Å
b	7.7852 ± 0.00018 Å
c	27.8052 ± 0.0008 Å
α	90°
β	96.897 ± 0.002°
γ	90°
Cell volume	5457.8 ± 0.2 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 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	0.0631
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7228484.cif