Crystallography Open Database

Information card for entry 7250040

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Coordinates	7250040.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PYDB+TCNB
Formula	C38 H34 B2 N4 O4
Calculated formula	C38 H34 B2 N4 O4
Title of publication	Harnessing Luminescence from Heavy Atom-Free Organic Charge Transfer Cocrystal
Authors of publication	Sujilkumar, Suvarna; Hariharan, Mahesh
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2024
a	6.795 ± 0.0013 Å
b	10.755 ± 0.002 Å
c	13.064 ± 0.002 Å
α	75.068 ± 0.007°
β	77.367 ± 0.007°
γ	87.642 ± 0.007°
Cell volume	900 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1149
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1957
Weighted residual factors for all reflections included in the refinement	0.2345
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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