Crystallography Open Database

Information card for entry 7133355

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Coordinates	7133355.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2Cl
Formula	C14 H8 B Cl
Calculated formula	C14 H8 B Cl
Title of publication	Synthesis of phenanthrylboroles and formal nitrene insertion to access azaborapyrenes.
Authors of publication	Zacharias, Harie; Begum, Ayesha; Han, Jianhua; Bartholome, Tyler A.; Marder, Todd B.; Martin, Caleb D.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	66
Pages of publication	8740 - 8743
a	8.5508 ± 0.0005 Å
b	3.8729 ± 0.0003 Å
c	15.8451 ± 0.001 Å
α	90°
β	102.727 ± 0.003°
γ	90°
Cell volume	511.84 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.1034
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.2234
Weighted residual factors for all reflections included in the refinement	0.2273
Goodness-of-fit parameter for all reflections included in the refinement	1.228
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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