Crystallography Open Database

Information card for entry 4037636

Preview

Coordinates	4037636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 B N
Calculated formula	C24 H16 B N
SMILES	N12C=Cc3c(B1C=Cc1c2cc2c(c1)cccc2)cc1ccccc1c3
Title of publication	Rapid Construction of Fold-Line-Shaped BN-Embedded Polycyclic Aromatic Compounds through Diels-Alder Reaction.
Authors of publication	Zhang, Peng-Fei; Zhuang, Fang-Dong; Sun, Ze-Hao; Lu, Yang; Wang, Jie-Yu; Pei, Jian
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	6.6742 ± 0.0002 Å
b	7.4741 ± 0.0003 Å
c	16.3336 ± 0.0006 Å
α	90°
β	90.847 ± 0.003°
γ	90°
Cell volume	814.69 ± 0.05 Å³
Cell temperature	179.99 ± 0.1 K
Ambient diffraction temperature	179.99 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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