Crystallography Open Database

Information card for entry 7128662

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Coordinates	7128662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 Br N4
Calculated formula	C20 H13 Br N4
Title of publication	A nitrogen-doped asymmetric phenalenyl with a zwitterionic ground state.
Authors of publication	Miao, Fang; Chen, Hanjiao; Moles Quintero, Sergio; Xue, Guodong; Casado, Juan; Zheng, Yonghao
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	68
Pages of publication	8433 - 8436
a	11.4145 ± 0.0005 Å
b	17.9367 ± 0.0008 Å
c	8.0609 ± 0.0003 Å
α	90°
β	108.893 ± 0.002°
γ	90°
Cell volume	1561.46 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0283
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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