Crystallography Open Database

Information card for entry 4025675

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Coordinates	4025675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H86 N6 O3
Calculated formula	C71 H86 N6 O3
Title of publication	Synthesis, X-ray Structure, and Anion-Binding Properties of a Cryptand-Like Hybrid Calixpyrrole
Authors of publication	Grazia Cafeo; Howard M. Colquhoun; Angela Cuzzola; Mario Gattuso; Franz H. Kohnke; Luca Valenti; Andrew J. P. White
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	6263 - 6266
a	13.3422 ± 0.0002 Å
b	22.6427 ± 0.0004 Å
c	21.7077 ± 0.0003 Å
α	90°
β	102.572 ± 0.0016°
γ	90°
Cell volume	6400.74 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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