Crystallography Open Database

Information card for entry 1520350

1520349 << 1520350 >> 1520351

Preview

Coordinates	1520350.cif
External links	PubChem

Structure parameters

Formula	C13 H18 I N
Calculated formula	C13 H18 I N
SMILES	C1(C(c2c(cccc2)[N+]=1CC)(C)C)C.[I-]
Title of publication	C13H18IN
Authors of publication	Holliman, Peter J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1248
a	13.0523 ± 0.0002 Å
b	7.4206 ± 0.0001 Å
c	13.7092 ± 0.0002 Å
α	90°
β	94.027 ± 0.001°
γ	90°
Cell volume	1324.54 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0205
Residual factor for significantly intense reflections	0.0191
Weighted residual factors for significantly intense reflections	0.0419
Weighted residual factors for all reflections included in the refinement	0.0428
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520350.cif
176428	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.	1520350.cif
138353	2015-06-05	cif/ Adding structures of 1520350 via cif-deposit CGI script.	1520350.cif