Crystallography Open Database

Information card for entry 7021506

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Structure parameters

Formula	C64 H30 B4 F40 N6 O12 P4
Calculated formula	C64 H30 B4 F40 N6 O12 P4
SMILES	P1(=[O][B](OP2(OCC)=[O][B](n3nc4P(O[B]([O]=P(OCC)(OCC)c4n3)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)(OCC)=[O][B](n3nc1c2n3)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(OCC)OCC
Title of publication	Boron azides in Staudinger oxidations and cycloadditions.
Authors of publication	Melen, Rebecca L.; Lough, Alan J.; Stephan, Douglas W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	24
Pages of publication	8674 - 8683
a	16.25 ± 0.002 Å
b	20.594 ± 0.003 Å
c	24.262 ± 0.004 Å
α	90°
β	107.673 ± 0.003°
γ	90°
Cell volume	7736 ± 2 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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