Crystallography Open Database

Information card for entry 7228483

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Structure parameters

Formula	C57 H68 Br4 N2 O15
Calculated formula	C57 H68 Br4 N2 O15
SMILES	O=n1ccc(OC)cc1.O=C(C)C.O=C(C)C.Brc1c(c2[C@H](c3c(c(c(c(c3)[C@@H](CC)c3cc(c(O)c(Br)c3O)[C@H](c3c(c(Br)c(c(c3)[C@@H](CC)c(c2)c1O)O)O)CC)O)Br)O)CC)O.n1(=O)ccc(OC)cc1.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	31.3059 ± 0.0019 Å
b	8.0079 ± 0.0005 Å
c	23.0375 ± 0.0017 Å
α	90°
β	96.653 ± 0.007°
γ	90°
Cell volume	5736.5 ± 0.7 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.1101
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.2002
Weighted residual factors for all reflections included in the refinement	0.2131
Goodness-of-fit parameter for all reflections included in the refinement	1.146
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228483.cif
197869	2017-06-16	cif/ Adding structures of 7228476, 7228477, 7228478, 7228479, 7228480, 7228481, 7228482, 7228483, 7228484, 7228485, 7228486, 7228487 via cif-deposit CGI script.	7228483.cif