Crystallography Open Database

Information card for entry 1514948

Preview

Coordinates	1514948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 N4 Si
Calculated formula	C44 H40 N4 Si
SMILES	[Si]1(C)(C(=C(c2ccccc2)C(=C1c1ccc(cc1)C=C(C#N)C#N)c1ccccc1)c1ccc(cc1)C=C(C#N)C#N)C.C(CCC)CC
Title of publication	Siloles symmetrically substituted on their 2,5-positions with electron-accepting and donating moieties: facile synthesis, aggregation-enhanced emission, solvatochromism, and device application
Authors of publication	Mei, Ju; Wang, Jian; Sun, Jing Zhi; Zhao, Hui; Yuan, Wangzhang; Deng, Chunmei; Chen, Shuming; Sung, Herman H. Y.; Lu, Ping; Qin, Anjun; Kwok, Hoi Sing; Ma, Yuguang; Williams, Ian D.; Tang, Ben Zhong
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	2
Pages of publication	549
a	30.7917 ± 0.0004 Å
b	10.2374 ± 0.0001 Å
c	11.7082 ± 0.0002 Å
α	90°
β	90.481 ± 0.001°
γ	90°
Cell volume	3690.61 ± 0.09 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1514948.cif
110825	2014-04-20	cif/ Adding structures of 1514948, 1514949, 1514950 via cif-deposit CGI script.	1514948.cif