Crystallography Open Database

Information card for entry 4130536

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Coordinates	4130536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H54 F9 N O18 P4
Calculated formula	C46 H54 F9 N O18 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	11.93 ± 0.002 Å
b	17.817 ± 0.001 Å
c	12.515 ± 0.003 Å
α	90°
β	95.225 ± 0.004°
γ	90°
Cell volume	2649.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.6 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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