Crystallography Open Database

Information card for entry 7133356

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Coordinates	7133356.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3Ph
Formula	C21 H15 B Cl N
Calculated formula	C21 H15 B Cl N
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	5.4556 ± 0.0003 Å
b	16.6414 ± 0.0013 Å
c	17.5759 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1595.7 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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