Crystallography Open Database

Information card for entry 4084719

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Structure parameters

Formula	C45 H34 B F5 O
Calculated formula	C45 H34 B F5 O
Title of publication	Chemoselective Tin–Boron Exchange Aided by the Use of Dummy Ligands at the Tin Atom
Authors of publication	Hermeke, Julia; Mewald, Marius; Irran, Elisabeth; Oestreich, Martin
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5097
a	14.4431 ± 0.0007 Å
b	9.1854 ± 0.0005 Å
c	14.5944 ± 0.0007 Å
α	90°
β	92.797 ± 0.005°
γ	90°
Cell volume	1933.87 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4084719.cif
178736	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/47.	4084719.cif
126802	2014-11-11	cif/ Adding structures of 4084718, 4084719, 4084720 via cif-deposit CGI script.	4084719.cif