Crystallography Open Database

Information card for entry 4130538

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Coordinates	4130538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C192 H228 F48 N4 O72.4 P16
Calculated formula	C192 H227.65 F48 N4 O72.05 P16
Title of publication	The Origin of Selectivity in the Complexation of N-Methyl Amino Acids by Tetraphosphonate Cavitands.
Authors of publication	Pinalli, Roberta; Brancatelli, Giovanna; Pedrini, Alessandro; Menozzi, Daniela; Hernández, Daniel; Ballester, Pablo; Geremia, Silvano; Dalcanale, Enrico
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	27
Pages of publication	8569 - 8580
a	12.65 ± 0.01 Å
b	18.35 ± 0.01 Å
c	26.59 ± 0.01 Å
α	81.38 ± 0.02°
β	84.56 ± 0.03°
γ	70.12 ± 0.02°
Cell volume	5732 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1632
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.7 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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