Crystallography Open Database

Information card for entry 4130539

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Coordinates	4130539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H84 Cl N6 O25.8 P4
Calculated formula	C79 H84 Cl N6 O25.8 P4
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	17.315 ± 0.005 Å
b	34.061 ± 0.004 Å
c	17.316 ± 0.005 Å
α	90°
β	90.201 ± 0.005°
γ	90°
Cell volume	10212 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1642
Residual factor for significantly intense reflections	0.1274
Weighted residual factors for significantly intense reflections	0.3884
Weighted residual factors for all reflections included in the refinement	0.4265
Goodness-of-fit parameter for all reflections included in the refinement	1.638
Diffraction radiation wavelength	0.79999 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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