Crystallography Open Database

Information card for entry 7118673

Preview

Coordinates	7118673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H44 Al B Cl4 N2 O6
Calculated formula	C18 H44 Al B Cl4 N2 O6
SMILES	[Al](Cl)(Cl)(Cl)[Cl-].O1CCOCCOCCOCCOCCOCC1.[BH2]([NH3])[N+](CC)(CC)CC
Title of publication	Use of crown ethers to isolate intermediates in ammonia-borane dehydrocoupling reactions.
Authors of publication	Less, Robert J.; García-Rodríguez, Raúl; Simmonds, Hayley R.; Allen, Lucy K.; Bond, Andrew D.; Wright, Dominic S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	18
Pages of publication	3650 - 3652
a	12.7434 ± 0.0003 Å
b	13.7696 ± 0.0003 Å
c	16.4706 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2890.12 ± 0.12 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177643 (current)	2016-03-05	cif/ Updating files of 7118673, 7118674, 7118675 Original log message: Adding full bibliography for 7118673--7118675.cif.	7118673.cif
175299	2016-01-30	cif/ Adding structures of 7118673, 7118674, 7118675 via cif-deposit CGI script.	7118673.cif