Crystallography Open Database

Information card for entry 4504832

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Structure parameters

Common name	phosphoric acid dihexadecyl ester
Formula	C32 H67 O4 P
Calculated formula	C32 H67 O4 P
SMILES	P(=O)(OCCCCCCCCCCCCCCCC)(OCCCCCCCCCCCCCCCC)O
Title of publication	V-shaped crystalline structures of di-n-alkyl esters of phosphoric acid.
Authors of publication	Thünemann, Andreas F; Kurth, Dirk G.; Beinhoff, Matthias; Bienert, Ralf; Schulz, Burkhard
Journal of publication	Langmuir : the ACS journal of surfaces and colloids
Year of publication	2006
Journal volume	22
Journal issue	13
Pages of publication	5856 - 5861
a	4.717 ± 0.003 Å
b	5.602 ± 0.003 Å
c	33.609 ± 0.019 Å
α	85.242 ± 0.012°
β	86.283 ± 0.011°
γ	77.441 ± 0.01°
Cell volume	862.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1984
Weighted residual factors for all reflections included in the refinement	0.2029
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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