Crystallography Open Database

Information card for entry 7228478

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Structure parameters

Formula	C51 H56 Br4 N2 O11
Calculated formula	C51 H56 Br4 N2 O11
SMILES	Brc1c(O)c2cc(c1O)C(CC)c1cc(c(O)c(Br)c1O)C(CC)c1cc(c(O)c(Br)c1O)C(CC)c1cc(c(O)c(Br)c1O)C2CC.O=n1cccc(c1)C.O=n1cc(ccc1)C.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	13.6699 ± 0.0003 Å
b	13.7198 ± 0.0004 Å
c	14.702 ± 0.0005 Å
α	114.673 ± 0.003°
β	90.898 ± 0.002°
γ	92.597 ± 0.002°
Cell volume	2501.21 ± 0.14 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
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.	7228478.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.	7228478.cif