Crystallography Open Database

Information card for entry 1555394

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Structure parameters

Formula	C91 H108 Cl3 I4 N15 O4
Calculated formula	C91 H108 Cl3 I4 N15 O4
SMILES	Ic1n(nnc1c1cc2c3c(n(c2cc1O)C(C)C)cc(O)c(c3)c1nnn(c1I)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.Ic1n(nnc1c1cc2c3c(n(c2cc1O)C(C)C)cc(O)c(c3)c1nnn(c1I)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)Cl
Title of publication	Preorganization in a Cleft-Type Anion Receptor Featuring Iodo-1,2,3-Triazoles As Halogen Bond Donors.
Authors of publication	Tepper, Ronny; Schulze, Benjamin; Görls, Helmar; Bellstedt, Peter; Jäger, Michael; Schubert, Ulrich S.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5740 - 5743
a	20.9995 ± 0.0003 Å
b	15.2694 ± 0.0002 Å
c	28.6315 ± 0.0004 Å
α	90°
β	90.725 ± 0.004°
γ	90°
Cell volume	9179.9 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555394.cif
238603	2019-11-24	cif/ Adding structures of 1555391, 1555392, 1555393, 1555394, 1555395 via cif-deposit CGI script.	1555394.cif