Crystallography Open Database

Information card for entry 4335687

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Structure parameters

Formula	C31 H29 B F15 N O2 P2
Calculated formula	C31 H29 B F15 N O2 P2
SMILES	P(=N[PH+](C(C)C)C(C)C)(C(C)C)(C(C)C)C(=O)O[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	NH/PH Isomerization and a Lewis Pair for Carbon Dioxide Capture
Authors of publication	Brian M. Barry; Diane A. Dickie; Luke J. Murphy; Jason A. C. Clyburne; Richard A. Kemp
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8312 - 8314
a	11.0942 ± 0.0006 Å
b	11.7853 ± 0.0006 Å
c	14.1266 ± 0.0008 Å
α	86.354 ± 0.003°
β	78.409 ± 0.003°
γ	71.513 ± 0.003°
Cell volume	1715.99 ± 0.16 Å³
Cell temperature	171 ± 2 K
Ambient diffraction temperature	171 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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