Crystallography Open Database

Information card for entry 1519544

1519543 << 1519544 >> 1519545

Preview

Coordinates	1519544.cif

Structure parameters

Formula	C27 H47 B F4 N2
Calculated formula	C27 H47 B F4 N2
SMILES	c12ccccc1[n+](cn2CCCCCCCCCC)CCCCCCCCCC.[B](F)(F)(F)[F-]
Title of publication	C27H47BF4N2
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	956
a	9.2775 ± 0.0002 Å
b	9.7893 ± 0.0002 Å
c	17.4185 ± 0.0005 Å
α	94.5935 ± 0.0011°
β	98.3266 ± 0.0012°
γ	115.026 ± 0.0012°
Cell volume	1400.58 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0515
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1519544.cif
136142	2015-05-13	cif/ Adding structures of 1519544 via cif-deposit CGI script.	1519544.cif