Crystallography Open Database

Information card for entry 4321652

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Structure parameters

Formula	C31 H42 N O4 P Si
Calculated formula	C31 H42 N O4 P Si
SMILES	P1(=O)(Oc2c(cc(cc2CN(Cc2cc(cc(c2O1)C)C)Cc1cc(cc(c1O[Si](C)(C)C)C)C)C)C)C
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	14.998 ± 0.004 Å
b	8.487 ± 0.002 Å
c	25.352 ± 0.006 Å
α	90°
β	102.55 ± 0.02°
γ	90°
Cell volume	3149.9 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0754
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for all reflections	0.1394
Weighted residual factors for significantly intense reflections	0.1126
Goodness-of-fit parameter for all reflections	1.031
Goodness-of-fit parameter for significantly intense reflections	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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