Crystallography Open Database

Information card for entry 1570651

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Coordinates	1570651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H40 N6 O
Calculated formula	C56 H40 N6 O
Title of publication	Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space.
Authors of publication	Chatterjee, Abhijit; Chatterjee, Joy; Sappati, Subrahmanyam; Tanwar, Riteeka; Ambhore, Madan D.; Arfin, Habibul; Umesh, Rintu M.; Lahiri, Mayurika; Mandal, Pankaj; Hazra, Partha
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	47
Pages of publication	13832 - 13841
a	13.956 ± 0.003 Å
b	13.033 ± 0.003 Å
c	23.58 ± 0.005 Å
α	90°
β	93.21 ± 0.006°
γ	90°
Cell volume	4282.2 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1629
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.2104
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288673 (current)	2024-01-04	cif/ Adding structures of 1570651 via cif-deposit CGI script.	1570651.cif