Crystallography Open Database

Information card for entry 4003041

Preview

Coordinates	4003041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2.56 H1.94 N0.22 O0.22
Calculated formula	C2.55556 H2 N0.222222 O0.222222
SMILES	O=C1N(C(=O)c2c1cccc2)CCCn1c2c(c3c1cccc3)cccc2
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	8.0335 ± 0.0016 Å
b	13.03 ± 0.003 Å
c	18.499 ± 0.004 Å
α	103.47 ± 0.03°
β	97.48 ± 0.03°
γ	105.21 ± 0.03°
Cell volume	1779 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1305
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.1854
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
220460 (current)	2019-10-29	cif/ Adding structures of 4003041 via cif-deposit CGI script.	4003041.cif