Crystallography Open Database

Information card for entry 1558000

Preview

Coordinates	1558000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 N3
Calculated formula	C17 H11 N3
SMILES	n1(c2ccccc2c(c1)C)c1cccc(c1C#N)C#N
Title of publication	Crystal Structure of 3-(3-Methyl-1<i>H</i>-indole-1-yl)phthalonitrile
Authors of publication	AYARI, Sami; HIRABAYASHI, Kazunori; SHIMIZU, Toshio; JAMOUSSI, Bassem; SAGLAM, Mehmet F.; ATILLA, Devrim; SUGIURA, Ken-ichi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2020
Journal volume	36
Journal issue	0
Pages of publication	11 - 13
a	23.232 ± 0.005 Å
b	7.4413 ± 0.0014 Å
c	15.361 ± 0.004 Å
α	90°
β	106.818 ± 0.005°
γ	90°
Cell volume	2542 ± 1 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.137
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258167 (current)	2020-10-06	cif/ Updating files of 1558000 Original log message: Adding full bibliography for 1558000.cif.	1558000.cif
251744	2020-05-05	cif/ Adding structures of 1558000 via cif-deposit CGI script.	1558000.cif