Crystallography Open Database

Information card for entry 7129974

Preview

Coordinates	7129974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H78 B2 N6
Calculated formula	C60 H78 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)c2c1cccc2
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	10.8314 ± 0.0008 Å
b	13.2692 ± 0.0011 Å
c	38.304 ± 0.003 Å
α	90°
β	91.671 ± 0.003°
γ	90°
Cell volume	5502.9 ± 0.7 Å³
Cell temperature	136 ± 2 K
Ambient diffraction temperature	136 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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