Crystallography Open Database

Information card for entry 4025537

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Coordinates	4025537.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ph2CB4@tetra-ammonium
Chemical name	Ph2CB4@tetra-ammonium
Formula	C82 H93 F33 N20 O44
Calculated formula	C82 H87 F33 N20 O44
Title of publication	Acyclic Cucurbit[n]uril Congeners Are High Affinity Hosts
Authors of publication	Da Ma; Peter Y. Zavalij; Lyle Isaacs
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	4786 - 4795
a	27.448 ± 0.003 Å
b	23.608 ± 0.003 Å
c	19.66 ± 0.002 Å
α	90°
β	121.614 ± 0.0014°
γ	90°
Cell volume	10849 ± 2 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0796
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	Yes
Has F_obs	No

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