Crystallography Open Database

Information card for entry 1516717

Preview

Coordinates	1516717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 N2 O
Calculated formula	C30 H22 N2 O
SMILES	c1(c2c3ccccc3cc3ccccc23)nc(c(c2ccccc2)[nH]1)c1ccccc1.OC
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	11.0962 ± 0.0017 Å
b	21.8 ± 0.003 Å
c	19.774 ± 0.003 Å
α	90°
β	105.379 ± 0.003°
γ	90°
Cell volume	4612 ± 1.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1376
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1811
Weighted residual factors for all reflections included in the refinement	0.2139
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1516717.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1516717.cif
123375	2014-09-08	cif/ Updating files of 1516717, 1516718, 1516719, 1516720 Original log message: Adding full bibliography for 1516717--1516720.cif.	1516717.cif
118207	2014-06-27	cif/ Adding structures of 1516717, 1516718, 1516719, 1516720 via cif-deposit CGI script.	1516717.cif