Crystallography Open Database

Information card for entry 4105544

Preview

Coordinates	4105544.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7
Formula	C72 H59 B F15 Hf N3
Calculated formula	C72 H59 B F15 Hf N3
SMILES	[Hf]1(N(CCN1[C@H](c1cc(cc(c1)C)C)Cc1ccccc1)[C@@H](c1cc(cc(c1)C)C)Cc1ccccc1)([n]1c(cccc1C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)Cc1ccccc1.c1ccccc1
Title of publication	Oxidant-Free Direct Coupling of Internal Alkynes and 2-Alkylpyridine via Double C-H Activations by Alkylhafnium Complexes
Authors of publication	Hayato Tsurugi; Koji Yamamoto; Kazushi Mashima
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	732 - 735
a	13.935 ± 0.006 Å
b	14.557 ± 0.006 Å
c	17.158 ± 0.009 Å
α	83.02 ± 0.02°
β	80.76 ± 0.02°
γ	63.387 ± 0.014°
Cell volume	3067 ± 2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1249
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1559
Weighted residual factors for all reflections included in the refinement	0.2215
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178801 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/55.	4105544.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105544.cif
52303	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105544 via cif-deposit CGI script.	4105544.cif