Crystallography Open Database

Information card for entry 4114969

Preview

Coordinates	4114969.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Dipp*InBArF
Formula	C48 H37 B F15 In
Calculated formula	C48 H37 B F15 In
SMILES	[In]1([B](c2c([F]1)c(F)c(F)c(F)c2F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	The "Diindene" ArInInAr (Ar = C6H3-2,6-Dipp2, Dipp = C6H3-2,6-Pri2). Dimeric versus Monomeric In(I) Aryls: para-Substituent Effects in Terphenyl Ligands
Authors of publication	Robert J. Wright; Andrew D. Phillips; Ned J. Hardman; Philip P. Power
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	8538 - 8539
a	17.2344 ± 0.0009 Å
b	23.2126 ± 0.0012 Å
c	22.2382 ± 0.0012 Å
α	90°
β	102.738 ± 0.004°
γ	90°
Cell volume	8677.6 ± 0.8 Å³
Cell temperature	91 ± 2 K
Ambient diffraction temperature	91 ± 2 K
Number of distinct elements	5
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	0.0686
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
178920 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/49.	4114969.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114969.cif
88562	2013-09-27	smi/4 Adding SMILES for boron-containing compounds.	4114969.cif
68353	2012-10-25	cif/ Adding structures of 4114969 via cif-deposit CGI script.	4114969.cif