Crystallography Open Database

Information card for entry 4071597

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Structure parameters

Formula	C25 H20 B F5 O Si
Calculated formula	C25 H20 B F5 O Si
SMILES	[Si](F)(c1c2c(c3c4c([o+]c5c3cccc5)cccc4)cccc2ccc1)(C)C.[B](F)(F)(F)[F-]
Title of publication	R3C−H→ SiFR3Agostic Interaction
Authors of publication	Dorsey, Christopher L.; Gabbaï, François P.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	13
Pages of publication	3065
a	9.812 ± 0.002 Å
b	10.112 ± 0.002 Å
c	13.009 ± 0.003 Å
α	110.373 ± 0.004°
β	105.23 ± 0.004°
γ	101.512 ± 0.004°
Cell volume	1105.4 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.05
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4071597.cif
178604	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 4/07/15.	4071597.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071597.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071597.cif
43937	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071597 via cif-deposit CGI script.	4071597.cif