Crystallography Open Database

Information card for entry 1514330

Preview

Coordinates	1514330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 N2 O2
Calculated formula	C33 H30 N2 O2
SMILES	n1(c2c(c3c1cccc3)cccc2)c1ccc(cc1)/C=C/C1=CC(=C(\C(=O)OCC)C#N)\CC(C1)(C)C
Title of publication	Systematic Study and Imaging Application of Aggregation-Induced Emission of Ester-Isophorone Derivatives
Authors of publication	Wang, Lianke; Shen, Yanfang; Zhu, Qiuju; Xu, Weinan; Yang, Mingdi; Zhou, Hongping; Wu, Jieying; Tian, Yupeng
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2014
Journal volume	118
Journal issue	16
Pages of publication	8531
a	14.11 ± 0.005 Å
b	11.504 ± 0.005 Å
c	17.793 ± 0.005 Å
α	90 ± 0.005°
β	111.155 ± 0.005°
γ	90 ± 0.005°
Cell volume	2693.5 ± 1.7 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	0.0774
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71069 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.	1514330.cif
112784	2014-05-04	cif/ Updating files of 1514330, 1514331, 1514332, 1514333 Original log message: Adding full bibliography for 1514330--1514333.cif.	1514330.cif
109424	2014-04-12	cif/ Adding structures of 1514330 via cif-deposit CGI script.	1514330.cif