Crystallography Open Database

Information card for entry 4133025

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Coordinates	4133025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H188 B8 K4 N12 O21
Calculated formula	C100 H188 B8 K4 N12 O21
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	16.2795 ± 0.0004 Å
b	17.1593 ± 0.0004 Å
c	22.3276 ± 0.0006 Å
α	90.0344 ± 0.0018°
β	90.0987 ± 0.0017°
γ	106.28 ± 0.0017°
Cell volume	5987 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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	0.1127
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.2104
Weighted residual factors for all reflections included in the refinement	0.2412
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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