Crystallography Open Database

Information card for entry 1542914

Preview

Coordinates	1542914.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-phenyl-5 (pyren-1-yl)-1H-pyrazole
Formula	C25 H16 N2
Calculated formula	C25 H16 N2
SMILES	n1(nccc1c1c2ccc3cccc4ccc(cc1)c2c34)c1ccccc1
Title of publication	Synthesis, regioselective aerobic Pd(ii)-catalyzed C-H bond alkenylation and the photophysical properties of pyrenylphenylpyrazoles.
Authors of publication	Flamholc, Rafał; Zakrzewski, Janusz; Makal, Anna; Brosseau, Arnaud; Métivier, Rémi
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2016
Journal volume	15
Journal issue	4
Pages of publication	580 - 588
a	9.13704 ± 0.0001 Å
b	8.8076 ± 0.00013 Å
c	21.4207 ± 0.0002 Å
α	90°
β	93.0448 ± 0.001°
γ	90°
Cell volume	1721.41 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0427
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182794 (current)	2016-05-06	cif/ Updating files of 1542913, 1542914 Original log message: Adding full bibliography for 1542913--1542914.cif.	1542914.cif
178865	2016-03-22	cif/ Adding structures of 1542913, 1542914 via cif-deposit CGI script.	1542914.cif