Crystallography Open Database

Information card for entry 1516718

Preview

Coordinates	1516718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 N2 O2
Calculated formula	C33 H28 N2 O2
SMILES	c1cccc(c1)c1c(c2ccccc2)[nH]c(c2c3ccccc3cc3ccccc23)n1.CC(=O)OCC
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	12.859 ± 0.005 Å
b	15.737 ± 0.006 Å
c	25.688 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	5198 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1182
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.1763
Weighted residual factors for all reflections included in the refinement	0.2019
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516718.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1516718.cif
123375	2014-09-08	cif/ Updating files of 1516717, 1516718, 1516719, 1516720 Original log message: Adding full bibliography for 1516717--1516720.cif.	1516718.cif
118207	2014-06-27	cif/ Adding structures of 1516717, 1516718, 1516719, 1516720 via cif-deposit CGI script.	1516718.cif