Crystallography Open Database

Information card for entry 1519793

1519792 << 1519793 >> 1519794

Preview

Coordinates	1519793.cif

Structure parameters

Formula	C9 H10 N2
Calculated formula	C9 H10 N2
SMILES	c1cc2cc(ccc2n1C)N
Title of publication	1-Methyl-1H-indole-5-amine
Authors of publication	Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	376
a	9.8821 ± 0.0004 Å
b	10.9251 ± 0.0005 Å
c	7.1627 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	773.31 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0414
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519793.cif
137062	2015-05-20	cif/ Adding structures of 1519793 via cif-deposit CGI script.	1519793.cif