Crystallography Open Database

Information card for entry 1548663

Preview

Coordinates	1548663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 O6 P3
Calculated formula	C36 H33 O6 P3
SMILES	P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)(O)(O)O
Title of publication	P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor
Authors of publication	Tupikina, Elena Yu.; Bodensteiner, Michael; Tolstoy, Peter M.; Denisov, Gleb S.; Shenderovich, Ilya G.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2018
a	12.8859 ± 0.0007 Å
b	16.1958 ± 0.0008 Å
c	16.3976 ± 0.0011 Å
α	87.898 ± 0.005°
β	88.392 ± 0.005°
γ	66.732 ± 0.005°
Cell volume	3141.3 ± 0.3 Å³
Cell temperature	122.97 ± 0.11 K
Ambient diffraction temperature	122.97 ± 0.11 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.193
Weighted residual factors for all reflections included in the refinement	0.2023
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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