Crystallography Open Database

Information card for entry 4318234

Preview

Coordinates	4318234.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tris(4-fluorophenyl)phosphinephenylacetylidohydrorhodium(III)hydro tris(3,5-dimethylpyrazolyl)borate
Formula	C42 H42 B Cl2 F3 N6 P Rh
Calculated formula	C42 H42 B Cl2 F3 N6 P Rh
SMILES	[n]12[RhH]3([P](c4ccc(F)cc4)(c4ccc(F)cc4)c4ccc(F)cc4)([n]4n(c(cc4C)C)[BH](n1c(cc2C)C)n1[n]3c(C)cc1C)C#Cc1ccccc1.ClCCl
Title of publication	Reaction of Bis(phosphine)(hydrotris(3,5-dimethylpyrazolyl)borato)rhodium(I) with Phenylacetylene, p-Nitrobenzaldehyde, and Triphenyltin Hydride: Structures of [Rh(Tp)(PPh3)2], [Rh(Tp)(H)(C2Ph){P(4-C6H4F)3}], [Rh(Tp)(H)(COC6H4-4-NO2)(PPh3)], and [Rh(Tp)(H)(SnPh3)(PPh3)]
Authors of publication	Viorel Cîrcu; Manuel A. Fernandes; Laurence Carlton
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3859 - 3865
a	10.13 ± 0.003 Å
b	12.869 ± 0.004 Å
c	17.038 ± 0.005 Å
α	78.641 ± 0.006°
β	76.04 ± 0.005°
γ	81.21 ± 0.006°
Cell volume	2100.3 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179262 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/82.	4318234.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318234.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318234.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4318234.cif
14600	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 4318234 via cif-deposit CGI script.	4318234.cif