Crystallography Open Database

Information card for entry 1572803

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Coordinates	1572803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.5 H23 Cl N12 O12
Calculated formula	C36.5 H23 Cl N12 O12
Title of publication	Diazenium Betaines Derived from the Stable Free Radical DPPH with Diradicaloid Behavior
Authors of publication	Dobre, Adela F.; Mădălan, Augustin M.; Hanganu, Anamaria; Ionita, Petre
Journal of publication	Chemistry
Year of publication	2024
Journal volume	6
Journal issue	5
Pages of publication	899 - 910
a	40.203 ± 0.002 Å
b	7.4012 ± 0.0004 Å
c	13.2318 ± 0.0006 Å
α	90°
β	96.998 ± 0.004°
γ	90°
Cell volume	3907.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.185
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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