Crystallography Open Database

Information card for entry 4003042

Preview

Coordinates	4003042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2 O2
Calculated formula	C22 H16 N2 O2
SMILES	O=C1N(CCn2c3ccccc3c3ccccc23)C(=O)c2c1cccc2
Title of publication	Multicolor Ultralong Organic Phosphorescence through Alkyl Engineering for 4D Coding Applications
Authors of publication	Wang, Xuan; Ma, Huili; Gu, Mingxing; Lin, Changqing; Gan, Nan; Xie, Zongliang; Wang, He; Bian, Lifang; Fu, Lishun; Cai, Suzhi; Chi, Zhenguo; Yao, Wei; An, Zhongfu; Shi, Huifang; Huang, Wei
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	15
Pages of publication	5584
a	9.362 ± 0.002 Å
b	11.627 ± 0.003 Å
c	15.805 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1720.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.31 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
220461 (current)	2019-10-29	cif/ Adding structures of 4003042 via cif-deposit CGI script.	4003042.cif