Crystallography Open Database

Information card for entry 7034076

Preview

Coordinates	7034076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 B Cl N3 O
Calculated formula	C19 H27 B Cl N3 O
SMILES	[Cl-].[NH+]1[B]([n]2ccccc2C=1c1ccccn1)(CC)CC.O1CCCC1
Title of publication	Intramolecular N-coordination in ketiminoboranes.
Authors of publication	Bacon, Catherine E.; Mansour, Liz; Hayward, John J.; Rawson, Jeremy M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	12
Pages of publication	5284 - 5287
a	9.3835 ± 0.0001 Å
b	12.8596 ± 0.0003 Å
c	16.6196 ± 0.0003 Å
α	90°
β	99.1807 ± 0.0012°
γ	90°
Cell volume	1979.77 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180046 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/40.	7034076.cif
134997	2015-04-06	cif/ Updating files of 7034074, 7034075, 7034076 Original log message: Adding full bibliography for 7034074--7034076.cif.	7034076.cif
131910	2015-02-17	cif/ Adding structures of 7034074, 7034075, 7034076 via cif-deposit CGI script.	7034076.cif