Crystallography Open Database

Information card for entry 1555395

Preview

Coordinates	1555395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H35 I2 N7 O2
Calculated formula	C37 H35 I2 N7 O2
SMILES	Ic1n(nnc1c1c(O)cc2n(c3c(c2c1)cc(c(O)c3)c1nnn(c1I)c1c(cc(cc1C)C)C)C(C)C)c1c(cc(cc1C)C)C
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	17.3106 ± 0.0003 Å
b	15.673 ± 0.0003 Å
c	15.0038 ± 0.0003 Å
α	90°
β	109.469 ± 0.0001°
γ	90°
Cell volume	3837.91 ± 0.13 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
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	0.0343
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
238603 (current)	2019-11-24	cif/ Adding structures of 1555391, 1555392, 1555393, 1555394, 1555395 via cif-deposit CGI script.	1555395.cif