Crystallography Open Database

Information card for entry 7150679

Preview

Coordinates	7150679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H102.5 Cl4 N8 O13.25
Calculated formula	C60 H76 Cl4 N8 O13.25
Title of publication	Allosteric effects in a tetrapodal imidazolium-derived calix[4]arene anion receptor
Authors of publication	Willans, Charlotte E.; Anderson, Kirsty M.; Potts, Lydia C.; Steed, Jonathan W.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2009
Journal volume	7
Journal issue	13
Pages of publication	2756 - 2760
a	17.8228 ± 0.0007 Å
b	18.0014 ± 0.0007 Å
c	25.5431 ± 0.001 Å
α	77.151 ± 0.001°
β	82.016 ± 0.002°
γ	60.606 ± 0.001°
Cell volume	6957.1 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.2244
Residual factor for significantly intense reflections	0.1233
Weighted residual factors for significantly intense reflections	0.3534
Weighted residual factors for all reflections included in the refinement	0.4138
Goodness-of-fit parameter for all reflections included in the refinement	1.251
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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