Crystallography Open Database

Information card for entry 4115283

Preview

Coordinates	4115283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98.25 H62.5 Cl7 F4.5 N4 O25 S4
Calculated formula	C97.5 H52 Cl7.26 F4.5 N4 O25 S4
Title of publication	Macrocyclic Aromatic Ether-Imide-Sulfones: Versatile Supramolecular Receptors with Extreme Thermochemical and Oxidative Stability
Authors of publication	Howard M. Colquhoun; David J. Williams; Zhixue Zhu
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13346 - 13347
a	12.7216 ± 0.0019 Å
b	15.1679 ± 0.0019 Å
c	25.883 ± 0.004 Å
α	79.492 ± 0.012°
β	86.2 ± 0.012°
γ	69.796 ± 0.009°
Cell volume	4608.4 ± 1.2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1447
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for all reflections	0.2174
Weighted residual factors for significantly intense reflections	0.193
Goodness-of-fit parameter for all reflections	1.139
Goodness-of-fit parameter for significantly intense reflections	1.268
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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