Crystallography Open Database

Information card for entry 4110882

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Structure parameters

Formula	C37 H58 Cl3 N4 P
Calculated formula	C37 H58 Cl3 N4 P
SMILES	[Cl-].[P+](CC)(CC)(CC)CC.[nH]1c2C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c1cc2)(C)C)cc5)(C)C)cc4)(C)C)cc3)(C)C.ClCCl
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	10.4127 ± 0.0002 Å
b	10.5126 ± 0.0002 Å
c	17.6381 ± 0.0005 Å
α	91.377 ± 0.001°
β	95.216 ± 0.001°
γ	97.477 ± 0.001°
Cell volume	1905.14 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0638
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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