Crystallography Open Database

Information card for entry 1574732

Preview

Coordinates	1574732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H22 N4
Calculated formula	C40 H22 N4
SMILES	c12ccccc1c1c(n2c2ccc3c(c2)c2c(ccc(n4c5ccccc5c5c4cccc5)c2)c(c3C#N)C#N)cccc1
Title of publication	Steric hindrance modulated efficient thermally activated delayed fluorescence with non-linear optical, ferroelectric and piezoelectric properties
Authors of publication	Dutta, Madhusudan; Chatterjee, Abhijit; Deka, Nilotpal; Tanwar, Riteeka; Mishra, Vishnu; Saha, Arindam; Mandal, Pankaj; Boomishankar, Ramamoorthy; Hazra, Partha
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	26
Pages of publication	11989 - 11998
a	23.294 ± 0.008 Å
b	16.771 ± 0.006 Å
c	8.709 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3402 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.1729
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.2485
Goodness-of-fit parameter for all reflections included in the refinement	0.837
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
300570 (current)	2025-07-06	cif/ Updating files of 1574732, 1574733, 1574734 Original log message: Adding full bibliography for 1574732--1574734.cif.	1574732.cif
299827	2025-05-28	cif/ Adding structures of 1574732, 1574733, 1574734 via cif-deposit CGI script.	1574732.cif