Crystallography Open Database

Information card for entry 7224428

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Coordinates	7224428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H68 O13 P2
Calculated formula	C61 H68 O13 P2
SMILES	O=C(O)[C@@H](O)C.P1(=O)(Oc2c3cc4c(OCOc5c(cc6C(c7cc8C(c9cc(C3CCC)c(O1)c(c9OCOc8c(c7OP(=O)(Oc6c5C)c1ccccc1)C)C)CCC)CCC)C4CCC)c2C)c1ccccc1
Title of publication	Diphosphonate cavitands as molecular cups forl-lactic acid
Authors of publication	Barboza, T.; Pinalli, R.; Massera, C.; Dalcanale, E.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	26
Pages of publication	4958
a	19.079 ± 0.001 Å
b	21.608 ± 0.001 Å
c	26.346 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	10861.4 ± 1.1 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1458
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2204
Weighted residual factors for all reflections included in the refinement	0.2711
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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