Crystallography Open Database

Information card for entry 4021511

Preview

Coordinates	4021511.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TUP.PF6/NO3
Chemical name	TUP.PF6/NO3
Formula	C54 H60 F6 N10.75 O8.5 P1.25
Calculated formula	C54 H60 F6 N10.75 O8.5 P1.25
Title of publication	A Conformationally Flexible, Urea-Based Tripodal Anion Receptor: Solid-State, Solution, and Theoretical Studies
Authors of publication	David R. Turner; Martin J. Paterson; Jonathan W. Steed
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	1598 - 1608
a	14.0745 ± 0.0002 Å
b	26.5397 ± 0.0003 Å
c	29.3483 ± 0.0004 Å
α	90°
β	96.098 ± 0.001°
γ	90°
Cell volume	10900.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1169
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.2247
Weighted residual factors for all reflections included in the refinement	0.2503
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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