Crystallography Open Database

Information card for entry 4321648

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Structure parameters

Formula	C33 H36 N O5 P
Calculated formula	C33 H36 N O5 P
SMILES	P1(=O)(Oc2c(cc(cc2CN(Cc2cc(cc(c2O1)C)C)Cc1cc(cc(c1O)C)C)C)C)Oc1ccccc1
Title of publication	Synthesis and Structure of Cyclic Phosphate, Phosphoramidate, Phosphonates, and Phosphonium Salts. Phosphatrane Formation1
Authors of publication	A. Chandrasekaran; Roberta O. Day; Robert R. Holmes
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5683 - 5689
a	30.412 ± 0.007 Å
b	13.246 ± 0.003 Å
c	14.628 ± 0.003 Å
α	90°
β	89.69 ± 0.02°
γ	90°
Cell volume	5893 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for all reflections	0.1421
Weighted residual factors for significantly intense reflections	0.1087
Goodness-of-fit parameter for all reflections	1.018
Goodness-of-fit parameter for significantly intense reflections	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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