Crystallography Open Database

Information card for entry 1516719

Preview

Coordinates	1516719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H20.6667 N2 O0.3333
Calculated formula	C29 H20 N2 O0.333333
SMILES	c1cccc2c1cc1ccccc1c2c1[nH]c(c(c2ccccc2)n1)c1ccccc1.O
Title of publication	Polymorphism-dependent and piezochromic luminescence based on molecular packing of a conjugated molecule
Authors of publication	Li, Ruohan; Xiao, Shuzhang; Li, Yi; Lin, Qifei; Zhang, Ronghua; Zhao, Jun; Yang, Changying; Zou, Kun; Li, Dongsheng; Yi, Tao
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	10
Pages of publication	3922
a	19.548 ± 0.009 Å
b	18.292 ± 0.008 Å
c	21.819 ± 0.01 Å
α	90°
β	108.996 ± 0.005°
γ	90°
Cell volume	7377 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.3205
Residual factor for significantly intense reflections	0.1879
Weighted residual factors for significantly intense reflections	0.3855
Weighted residual factors for all reflections included in the refinement	0.4361
Goodness-of-fit parameter for all reflections included in the refinement	1.625
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.	1516719.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1516719.cif
123375	2014-09-08	cif/ Updating files of 1516717, 1516718, 1516719, 1516720 Original log message: Adding full bibliography for 1516717--1516720.cif.	1516719.cif
118207	2014-06-27	cif/ Adding structures of 1516717, 1516718, 1516719, 1516720 via cif-deposit CGI script.	1516719.cif