Crystallography Open Database

Information card for entry 4335686

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Coordinates	4335686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 B F15 N P2
Calculated formula	C30 H29 B F15 N P2
SMILES	[P]([B](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)(N=P(C(C)C)C(C)C)(C(C)C)C(C)C
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	11.3789 ± 0.0003 Å
b	18.0065 ± 0.0004 Å
c	16.6694 ± 0.0004 Å
α	90°
β	109.518 ± 0.001°
γ	90°
Cell volume	3219.2 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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