Crystallography Open Database

Information card for entry 7228479

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Structure parameters

Formula	C75 H78 Br4 N6 O17
Calculated formula	C75 H78 Br4 N6 O17
SMILES	c12c(c(c(c(c1)[C@H](c1c(c(Br)c(O)c(c1)[C@H](c1c(c(c(c([C@H](c3c(c(Br)c(O)c(c3)[C@H]2CC)O)CC)c1)O)Br)O)CC)O)CC)O)Br)O.n1(=O)ccc(cc1)c1ccn(=O)cc1.n1(=O)ccc(cc1)c1ccn(=O)cc1.O=C(C)C.O=C(C)C.n1(=O)ccc(cc1)c1ccn(=O)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	37.615 ± 0.008 Å
b	7.8003 ± 0.0016 Å
c	27.83 ± 0.006 Å
α	90°
β	120.42 ± 0.03°
γ	90°
Cell volume	7041 ± 3 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 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	0.0605
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7228479.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.	7228479.cif