Crystallography Open Database

Information card for entry 1513755

Preview

Coordinates	1513755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2
Calculated formula	C22 H16 N2
SMILES	[N](c1ccc(NC)c2c1C1c3ccccc3C2c2ccccc12)#[C]
Title of publication	Effects of iptycene scaffolds on the photoluminescence of N,N-dimethylaminobenzonitrile and its analogues.
Authors of publication	Tan, Wei Shyang; Prabhakar, Ch; Liu, Yi-Hung; Peng, Shie-Ming; Yang, Jye-Shane
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2014
Journal volume	13
Journal issue	2
Pages of publication	211 - 223
a	9.0125 ± 0.0003 Å
b	11.4927 ± 0.0004 Å
c	16.4078 ± 0.0006 Å
α	90°
β	103.974 ± 0.003°
γ	90°
Cell volume	1649.19 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
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	0.0637
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.196
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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.	1513755.cif
105762	2014-03-12	cif/ Adding structures of 1513755, 1513756, 1513757, 1513758, 1513759, 1513760 via cif-deposit CGI script.	1513755.cif