Crystallography Open Database

Information card for entry 1520351

1520350 << 1520351 >> 1520352

Preview

Coordinates	1520351.cif
External links	PubChem

Structure parameters

Formula	C12 H16 I N
Calculated formula	C12 H16 I N
SMILES	C1(C(c2c(cccc2)[N+]=1C)(C)C)C.[I-]
Title of publication	C12H16IN
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	1249
a	6.9529 ± 0.0001 Å
b	11.462 ± 0.0003 Å
c	15.7644 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1256.33 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0509
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	1520351.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.	1520351.cif
138354	2015-06-05	cif/ Adding structures of 1520351 via cif-deposit CGI script.	1520351.cif