Crystallography Open Database

Information card for entry 1555391

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Structure parameters

Formula	C48 H70 Cl I2 N7 O
Calculated formula	C48 H70 Cl I2 N7 O
SMILES	Ic1n(nnc1c1cc(ccc1)c1nnn(c1I)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC.O1CCCC1
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	11.7863 ± 0.0001 Å
b	15.6266 ± 0.0002 Å
c	27.3025 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5028.57 ± 0.11 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	1555391.cif
238603	2019-11-24	cif/ Adding structures of 1555391, 1555392, 1555393, 1555394, 1555395 via cif-deposit CGI script.	1555391.cif