Crystallography Open Database

Information card for entry 1519535

1519534 << 1519535 >> 1519536

Preview

Coordinates	1519535.cif
External links	PubChem

Structure parameters

Formula	C19 H31 B F4 N2
Calculated formula	C19 H31 B F4 N2
SMILES	[B](F)(F)(F)[F-].n1(c[n+](c2c1cccc2)CCCCCC)CCCCCC
Title of publication	C19H31BF4N2
Authors of publication	Butts, Craig; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	959
a	9.506 ± 0.0003 Å
b	9.9913 ± 0.0005 Å
c	13.4646 ± 0.0008 Å
α	71.383 ± 0.002°
β	87.972 ± 0.003°
γ	62.935 ± 0.003°
Cell volume	1070.01 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1401
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.2087
Weighted residual factors for all reflections included in the refinement	0.2518
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1519535.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.	1519535.cif
136119	2015-05-12	cif/ Adding structures of 1519535 via cif-deposit CGI script.	1519535.cif