Crystallography Open Database

Information card for entry 4517566

Preview

Coordinates	4517566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 N2 O2
Calculated formula	C40 H32 N2 O2
SMILES	O(c1ccc(n2c3c(c4c2cccc4)cccc3)cc1)c1ccc(n2c3c(c4c2cccc4)cccc3)cc1.O1CCCC1
Title of publication	Ultralong Organic Phosphorescent Nanocrystals with Long-Lived Triplet Excited States for Afterglow Imaging and Photodynamic Therapy.
Authors of publication	Xu, Letian; Zhou, Kun; Ma, Huili; Lv, Anqi; Pei, Dandan; Li, Guoping; Zhang, Yanfeng; An, Zhongfu; Li, Ang; He, Gang
Journal of publication	ACS applied materials & interfaces
Year of publication	2020
a	16.827 ± 0.002 Å
b	16.972 ± 0.002 Å
c	21.654 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6184.1 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.146
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2582
Weighted residual factors for all reflections included in the refinement	0.3167
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
302124 (current)	2025-09-12	cif/4 and cif/7: Fixing Z values and formulae	4517566.cif
250686	2020-04-14	cif/ Adding structures of 4517566 via cif-deposit CGI script.	4517566.cif