Crystallography Open Database

Information card for entry 7045027

Preview

Coordinates	7045027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H55 B K N3 O8
Calculated formula	C44 H55 B K N3 O8
SMILES	[B@@]12([C@@](C(=O)O2)([C-](c2cccc[n]12)c1ccccc1)c1ccccc1)c1ccccc1.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.[B@]12([C@](C(=O)O2)([C-](c2cccc[n]12)c1ccccc1)c1ccccc1)c1ccccc1.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781
Title of publication	Divergent reactivity of nucleophilic 1-bora-7a-azaindenide anions.
Authors of publication	Morgan, Matthew M.; Rautiainen, J. Mikko; Piers, Warren E.; Tuononen, Heikki M.; Gendy, Chris
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	3
Pages of publication	734 - 741
a	10.5571 ± 0.0001 Å
b	17.9054 ± 0.0002 Å
c	22.7508 ± 0.0003 Å
α	90°
β	102.304 ± 0.001°
γ	90°
Cell volume	4201.78 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
230075 (current)	2019-11-17	cif/ Updating files of 7045026, 7045027 Original log message: Adding full bibliography for 7045026--7045027.cif.	7045027.cif
206489	2018-02-18	cif/7 Fixing some Z values and formulae	7045027.cif
204202	2017-12-13	cif/ Adding structures of 7045026, 7045027 via cif-deposit CGI script.	7045027.cif