Crystallography Open Database

Information card for entry 4133026

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Coordinates	4133026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H122 B4 K2 N6 O17
Calculated formula	C64 H122 B4 K2 N6 O17
Title of publication	Zwitterionic Inorganic Benzene Valence Isomer with σ-Bonding between Two π-Orbitals.
Authors of publication	Su, Bochao; Ota, Kei; Xu, Kai; Hirao, Hajime; Kinjo, Rei
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	38
Pages of publication	11921 - 11925
a	11.4106 ± 0.0002 Å
b	26.175 ± 0.0006 Å
c	13.0678 ± 0.0003 Å
α	90°
β	101.516 ± 0.0014°
γ	90°
Cell volume	3824.42 ± 0.14 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0748
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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