Crystallography Open Database

Information card for entry 1518411

Preview

Coordinates	1518411.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TPP-2PM
Formula	C42 H32 N2 O2
Calculated formula	C42 H32 N2 O2
SMILES	O(c1ccc(c2ccc(c3nc(c(nc3c3ccccc3)c3ccccc3)c3ccc(cc3)c3ccc(OC)cc3)cc2)cc1)C
Title of publication	Tetraphenylpyrazine-based AIEgens: facile preparation and tunable light emission
Authors of publication	Chen, Ming; Li, Lingzhi; Nie, Han; Tong, Jiaqi; Yan, Lulin; Xu, Bin; Sun, Jing Zhi; Tian, Wenjing; Zhao, Zujin; Qin, Anjun; Tang, Ben Zhong
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	3
Pages of publication	1932
a	11.1806 ± 0.0008 Å
b	11.4458 ± 0.0007 Å
c	12.861 ± 0.0009 Å
α	101.527 ± 0.006°
β	91.283 ± 0.006°
γ	99.274 ± 0.006°
Cell volume	1589.02 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.1027
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518411.cif
133115	2015-03-06	cif/ Updating files of 1518409, 1518410, 1518411, 1518412 Original log message: Adding full bibliography for 1518409--1518412.cif.	1518411.cif
128531	2014-12-12	cif/ Adding structures of 1518409, 1518410, 1518411, 1518412 via cif-deposit CGI script.	1518411.cif