Crystallography Open Database

Information card for entry 4124601

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Structure parameters

Formula	C45 H34 B F10 O P
Calculated formula	C45 H34 B F10 O P
SMILES	P(c1cccc2c1Oc1c(cccc1C2(C)C)B(c1c(F)c(F)c(F)c(c1F)F)c1c(F)c(F)c(F)c(c1F)F)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
Title of publication	Facile Reversibility by Design: Tuning Small Molecule Capture and Activation by Single Component Frustrated Lewis Pairs.
Authors of publication	Mo, Zhenbo; Kolychev, Eugene L.; Rit, Arnab; Campos, Jesús; Niu, Haoyu; Aldridge, Simon
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	38
Pages of publication	12227 - 12230
a	10.6337 ± 0.0002 Å
b	13.4784 ± 0.0003 Å
c	14.6502 ± 0.0003 Å
α	106.898 ± 0.0011°
β	104.204 ± 0.001°
γ	94.5848 ± 0.0012°
Cell volume	1921.59 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0741
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for all reflections	0.1355
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	0.9702
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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