Crystallography Open Database

Information card for entry 7120105

7120104 << 7120105 >> 7120106

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Coordinates	7120105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H69 Al B Cl F15 K N2 O2
Calculated formula	C59 H69 Al B Cl F15 K N2 O2
Title of publication	A zwitterionic hydrocarbon-soluble borenium ion based on a β-diketiminate backbone
Authors of publication	Abdalla, Joseph A. B.; Tirfoin, Rémi C.; Niu, Haoyu; Aldridge, Simon
Journal of publication	Chem. Commun.
Year of publication	2017
a	12.7841 ± 0.0007 Å
b	13.6797 ± 0.0008 Å
c	19.6984 ± 0.0011 Å
α	102.002 ± 0.005°
β	98.529 ± 0.005°
γ	110.113 ± 0.005°
Cell volume	3072.2 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0967
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for all reflections	0.2051
Weighted residual factors for significantly intense reflections	0.1883
Weighted residual factors for all reflections included in the refinement	0.205
Goodness-of-fit parameter for all reflections included in the refinement	0.9985
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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