Crystallography Open Database

Information card for entry 4514595

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Structure parameters

Formula	C63 H62 B N3
Calculated formula	C63 H62 B N3
SMILES	B1(c2cc(ccc2N(c2ccc(cc12)N1c2ccccc2C(c2ccccc12)(C)C)c1ccccc1)N1c2ccccc2C(c2ccccc12)(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Steric Switching for Thermally Activated Delayed Fluorescence by Controlling the Dihedral Angles between Donor and Acceptor in Organoboron Emitters.
Authors of publication	Wu, Tien-Lin; Lo, Shih-Han; Chang, Yu-Che; Huang, Min-Jie; Cheng, Chien-Hong
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	11
Pages of publication	10768 - 10776
a	13.08 ± 0.007 Å
b	13.557 ± 0.007 Å
c	17.885 ± 0.009 Å
α	69.176 ± 0.01°
β	89.731 ± 0.01°
γ	63.458 ± 0.01°
Cell volume	2606 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1596
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.206
Weighted residual factors for all reflections included in the refinement	0.2561
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514595.cif
219779	2019-10-28	cif/ Adding structures of 4514595 via cif-deposit CGI script.	4514595.cif