Crystallography Open Database

Information card for entry 7020713

7020712 << 7020713 >> 7020714

Preview

Coordinates	7020713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H46 Al B N2 Si
Calculated formula	C22 H46 Al B N2 Si
SMILES	[Al]12([H][B]3([H]1)C1CCCC3CCC1)(C(=C[N]12CCN(C)CC1)[Si](C)(C)C)CC(C)C
Title of publication	Functional group chemistry at intramolecular frustrated Lewis pairs: substituent exchange at the Lewis acid site with 9-BBN.
Authors of publication	Erdmann, Markus; Rösener, Christian; Holtrichter-Rößmann, Thorsten; Daniliuc, Constantin G.; Fröhlich, Roland; Uhl, Werner; Würthwein, Ernst-Ulrich; Kehr, Gerald; Erker, Gerhard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	3
Pages of publication	709 - 718
a	10.2424 ± 0.0005 Å
b	10.8886 ± 0.0006 Å
c	13.5329 ± 0.0006 Å
α	70.176 ± 0.004°
β	88.676 ± 0.004°
γ	68.055 ± 0.004°
Cell volume	1307.62 ± 0.13 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	0.909
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
179912 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/07.	7020713.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7020713.cif
73646	2013-02-20	cif/ Adding structures of 7020710, 7020711, 7020712, 7020713 via cif-deposit CGI script.	7020713.cif