Crystallography Open Database

Information card for entry 7052820

Preview

Coordinates	7052820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.5 H50 N3 O12
Calculated formula	C46.5 H50 N3 O12
Title of publication	Extending the family of heteroditopic calix[4]diquinone receptors for cooperative AND ion-pair recognition
Authors of publication	McConnell, Anna J.; Serpell, Christopher J.; Beer, Paul D.
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	1
Pages of publication	102
a	13.379 ± 0.0001 Å
b	15.0967 ± 0.0002 Å
c	20.7767 ± 0.0003 Å
α	90°
β	103.767 ± 0.0005°
γ	90°
Cell volume	4075.89 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1113
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for all reflections	0.0847
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0595
Goodness-of-fit parameter for all reflections included in the refinement	1.0808
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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