Crystallography Open Database

Information card for entry 1513757

Preview

Coordinates	1513757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N2
Calculated formula	C23 H18 N2
SMILES	N(c1ccc(c2c1C1c3ccccc3C2c2ccccc12)C#N)(C)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	15.5952 ± 0.0005 Å
b	13.4176 ± 0.0005 Å
c	8.2215 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1720.35 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1513757.cif
105762	2014-03-12	cif/ Adding structures of 1513755, 1513756, 1513757, 1513758, 1513759, 1513760 via cif-deposit CGI script.	1513757.cif