Crystallography Open Database

Information card for entry 4003450

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Structure parameters

Formula	C30 H26 N4
Calculated formula	C30 H26 N4
SMILES	n1c(n2nc(c3ccccc3)cc2)ccc(N2c3c(C(c4ccccc24)(C)C)cccc3)c1C
Title of publication	Coordination-Induced Thermally Activated Delayed Fluorescence: From Non-TADF Donor–Acceptor-Type Ligand to TADF-Active Ag-Based Complexes
Authors of publication	Jia, Ji-Hui; Liang, Dong; Yu, Rongmin; Chen, Xu-Lin; Meng, Lingyi; Chang, Jian-Fei; Liao, Jian-Zhen; Yang, Mingxue; Li, Xiao-Ning; Lu, Can-Zhong
Journal of publication	Chemistry of Materials
Year of publication	2019
a	13.0497 ± 0.0008 Å
b	19.8573 ± 0.0011 Å
c	8.9019 ± 0.0005 Å
α	90°
β	99.657 ± 0.006°
γ	90°
Cell volume	2274.1 ± 0.2 Å³
Cell temperature	100 ± 0.14 K
Ambient diffraction temperature	100 ± 0.14 K
Number of distinct elements	3
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	0.0661
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4003450.cif
245555	2019-12-25	cif/ Adding structures of 4003450 via cif-deposit CGI script.	4003450.cif