Crystallography Open Database

Information card for entry 4327386

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Structure parameters

Formula	C36 H42 N O4 P
Calculated formula	C36 H42 N O4 P
SMILES	P12(Oc3c(cc(cc3CN2Cc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)(Oc1ccccc1)Oc1ccccc1
Title of publication	Phosphorus-Nitrogen Donor Interaction Leading to Atrane Formation in Phosphate and Oxyphosphorane Compositions. Implications for Phosphoryl Transfer Enzymes1
Authors of publication	Natalya V. Timosheva; A. Chandrasekaran; Robert R. Holmes
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7403 - 7411
a	18.5856 ± 0.0003 Å
b	9.0854 ± 0.0001 Å
c	19.139 ± 0.0004 Å
α	90°
β	91.7146 ± 0.0006°
γ	90°
Cell volume	3230.32 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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