Crystallography Open Database

Information card for entry 4110881

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Structure parameters

Formula	C37 H58 Cl3 N5
Calculated formula	C37 H58 Cl3 N5
SMILES	c12C(c3[nH]c(C(c4ccc(C(c5ccc([nH]5)C(c(cc1)[nH]2)(C)C)(C)C)[nH]4)(C)C)cc3)(C)C.CC[N+](CC)(CC)CC.[Cl-].C(Cl)Cl
Title of publication	Calix[4]pyrrole as a Chloride Anion Receptor: Solvent and Countercation Effects
Authors of publication	Jonathan L. Sessler; Dustin E. Gross; Won-Seob Cho; Vincent M. Lynch; Franz P. Schmidtchen; Gareth W. Bates; Mark E. Light; Philip A. Gale
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12281 - 12288
a	10.3552 ± 0.0008 Å
b	10.3566 ± 0.0009 Å
c	17.4107 ± 0.001 Å
α	95.319 ± 0.006°
β	91.844 ± 0.005°
γ	97.234 ± 0.006°
Cell volume	1842.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1048
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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