Crystallography Open Database

Information card for entry 1514704

Preview

Coordinates	1514704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 B F15 Sc
Calculated formula	C42 H36 B F15 Sc
Title of publication	Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide
Authors of publication	Berkefeld, Andreas; Piers, Warren E.; Parvez, Masood; Castro, Ludovic; Maron, Laurent; Eisenstein, Odile
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	5
Pages of publication	2152
a	13.9542 ± 0.0003 Å
b	16.0174 ± 0.0005 Å
c	17.9508 ± 0.0005 Å
α	90°
β	97.5764 ± 0.0015°
γ	90°
Cell volume	3977.16 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514704.cif
110230	2014-04-18	cif/ Adding structures of 1514703, 1514704 via cif-deposit CGI script.	1514704.cif