Crystallography Open Database

Information card for entry 4075880

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Structure parameters

Formula	C31 H23 B F15 N
Calculated formula	C31 H23 B F15 N
SMILES	[NH+](C)(C)c1ccccc1.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)CC(C)(C)C
Title of publication	Synthesis and Characterization of the New Alkyl Borates [RB(C6F5)3]-(R = CH2Me, CHMe2, CH2CMe3): Utilization of [Me3CCH2B(C6F5)3]-as a Weakly Coordinating Counteranion during Zirconocene-Induced Catalysis of Propylene Polymerization
Authors of publication	Bavarian, Neda; Baird, Michael C.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	12
Pages of publication	2889
a	8.34 ± 0.002 Å
b	15.235 ± 0.004 Å
c	23.409 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2974.3 ± 1.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1021
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	0.81
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.	4075880.cif
178647	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/58.	4075880.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075880.cif
50722	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075880 via cif-deposit CGI script.	4075880.cif