Crystallography Open Database

Information card for entry 1519352

1519351 << 1519352 >> 1519353

Preview

Coordinates	1519352.cif
External links	PubChem

Structure parameters

Formula	C19 H26 Br N
Calculated formula	C19 H26 Br N
SMILES	[Br-].[NH2+](CCCCCCc1ccccc1)Cc1ccccc1
Title of publication	C19H26NBr
Authors of publication	Hii, Mimi K. K.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	1015
a	5.1549 ± 0.0002 Å
b	31.1802 ± 0.0012 Å
c	5.4853 ± 0.0003 Å
α	90°
β	90.609 ± 0.002°
γ	90°
Cell volume	881.61 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519352.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519352.cif
135704	2015-05-07	cif/ Adding structures of 1519352 via cif-deposit CGI script.	1519352.cif