Crystallography Open Database

Information card for entry 4123232

Preview

Coordinates	4123232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 B F11 N8 P Rh
Calculated formula	C28 H32 B F11 N8 P Rh
SMILES	[BH]12n3c(cc(C)[n]3[Rh](c3c(c(c(c(F)n3)F)F)F)(F)([n]3c(C)cc(C)n13)([n]1c(C)cc(C)n21)[P](C)(C)C)C.F.c1(c(c(c(c(F)n1)F)F)F)F
Title of publication	Activation of B-H, Si-H, and C-F Bonds with Tp'Rh(PMe3) Complexes: Kinetics, Mechanism, and Selectivity.
Authors of publication	Procacci, Barbara; Jiao, Yunzhe; Evans, Meagan E.; Jones, William D.; Perutz, Robin N.; Whitwood, Adrian C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	3
Pages of publication	1258 - 1272
a	34.3584 ± 0.0013 Å
b	8.5376 ± 0.0003 Å
c	22.8054 ± 0.0009 Å
α	90°
β	99.322 ± 0.004°
γ	90°
Cell volume	6601.3 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179034 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32.	4123232.cif
130656	2015-02-04	cif/ Updating files of 4123232, 4123233, 4123234 Original log message: Adding full bibliography for 4123232--4123234.cif.	4123232.cif
129821	2015-01-17	cif/ Adding structures of 4123232, 4123233, 4123234 via cif-deposit CGI script.	4123232.cif