Crystallography Open Database

Information card for entry 7129973

Preview

Coordinates	7129973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H76 B2 N6
Calculated formula	C56 H76 B2 N6
SMILES	B1(N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)N1C=CN(B2N(c3c(cccc3C(C)C)C(C)C)C=CN2c2c(cccc2C(C)C)C(C)C)C=C1
Title of publication	Crystalline radical cations of bis-BN-based analogues of Thiele's hydrocarbon
Authors of publication	Xie, Zhuofeng; Dai, Yuyang; Bao, Manling; Feng, Zhongtao; Wang, Wenjuan; Liu, Chunmeng; Wang, Xinping; Su, Yuanting
Journal of publication	Chemical Communications
Year of publication	2022
a	12.5484 ± 0.001 Å
b	13.4967 ± 0.0011 Å
c	17.0112 ± 0.0014 Å
α	69.016 ± 0.003°
β	82.118 ± 0.003°
γ	81.64 ± 0.003°
Cell volume	2650.1 ± 0.4 Å³
Cell temperature	134 ± 2 K
Ambient diffraction temperature	134 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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