Crystallography Open Database

Information card for entry 4115904

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Structure parameters

Formula	C29 H30 Cl4 N3 O4 P
Calculated formula	C29 H30 Cl4 N3 O4 P
SMILES	P12(Oc3c(cc(cc3Cc3cc(cc(c3O1)C(C)(C)C)C)C)C(C)(C)C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2)N=N#N
Title of publication	Characterization of Stereoisomers of Spirophosphoranes Bearing an Eight-Membered Ring: Implications on Apicophilicity in Trigonal Bipyramidal Phosphorus
Authors of publication	Sudha Kumaraswamy; C. Muthiah; K. C. Kumara Swamy
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	964 - 965
a	9.628 ± 0.002 Å
b	10.144 ± 0.004 Å
c	17.6252 ± 0.0019 Å
α	81.719 ± 0.018°
β	84.37 ± 0.04°
γ	68.62 ± 0.03°
Cell volume	1584.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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