Crystallography Open Database

Information card for entry 1519534

1519533 << 1519534 >> 1519535

Preview

Coordinates	1519534.cif
External links	PubChem

Structure parameters

Formula	C23 H39 B F4 N2
Calculated formula	C23 H39 B F4 N2
SMILES	[B](F)(F)(F)[F-].c1n(c2ccccc2[n+]1CCCCCCCC)CCCCCCCC
Title of publication	C23H39BF4N2
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	958
a	9.3064 ± 0.0001 Å
b	9.8372 ± 0.0002 Å
c	15.496 ± 0.0004 Å
α	96.2045 ± 0.0007°
β	102.311 ± 0.0008°
γ	115.4 ± 0.0014°
Cell volume	1219.63 ± 0.05 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	0.0724
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1637
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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.	1519534.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.	1519534.cif
136118	2015-05-12	cif/ Adding structures of 1519534 via cif-deposit CGI script.	1519534.cif