Crystallography Open Database

Information card for entry 1555712

Preview

Coordinates	1555712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H86 Cl6 N6 O7
Calculated formula	C90 H85 Cl3 N6 O7
SMILES	c12ccc([C@]3(c4c(cc([nH]4)C(c4[nH]c(cc4)[C@](c4[nH]c(cc4)C2(C)C)(C)c2ccc(cc2)OCCOc2c4cccc2Cc2cccc(Cc5c(OCCOc6ccc3cc6)c(ccc5)Cc3c(OCCC)c(ccc3)C4)c2OCCC)(C)C)/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)C)[nH]1.C(Cl)(Cl)Cl.c12ccc([C@@]3(c4c(cc([nH]4)C(c4[nH]c(cc4)[C@@](c4[nH]c(cc4)C2(C)C)(C)c2ccc(cc2)OCCOc2c4cccc2Cc2cccc(Cc5c(OCCOc6ccc3cc6)c(ccc5)Cc3c(OCCC)c(ccc3)C4)c2OCCC)(C)C)/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)C)[nH]1.C(Cl)(Cl)Cl
Title of publication	3-(Dicyanomethylidene)indan-1-one-Functionalized Calix[4]arene-Calix[4]pyrrole Hybrid: An Ion-Pair Sensor for Cesium Salts.
Authors of publication	Yeon, Yerim; Leem, Soojung; Wagen, Corin; Lynch, Vincent M.; Kim, Sung Kuk; Sessler, Jonathan L.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	4396 - 4399
a	14.8278 ± 0.001 Å
b	15.0838 ± 0.001 Å
c	20.0662 ± 0.0012 Å
α	108.103 ± 0.003°
β	97.486 ± 0.003°
γ	103.078 ± 0.003°
Cell volume	4056.5 ± 0.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 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	0.1144
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
239043 (current)	2019-11-24	cif/ Adding structures of 1555712 via cif-deposit CGI script.	1555712.cif