Crystallography Open Database

Information card for entry 4027071

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Structure parameters

Formula	C41 H43 B Cl2 N2 O
Calculated formula	C41 H43 B Cl2 N2 O
SMILES	ClCCl.O=C(N1CCC[N+]2CCCC1=2)CCc1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	N-Acyl DBN Tetraphenylborate Salts as N-Acylating Agents
Authors of publication	James E. Taylor; Matthew D. Jones; Jonathan M. J. Williams; Steven D. Bull
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2808 - 2818
a	17.718 ± 0.0001 Å
b	19.401 ± 0.0001 Å
c	20.336 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6990.44 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P c a n
Hall space group symbol	-P 2n 2c
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027071.cif
178449	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027071.cif
81139	2013-04-14	cif/ Adding structures of 4027071 via cif-deposit CGI script.	4027071.cif