Crystallography Open Database

Information card for entry 4086798

Preview

Coordinates	4086798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H41 Hf N3
Calculated formula	C41 H41 Hf N3
SMILES	[Hf]12(N(c3c(cccc3C)C)CCN1C(Cc1ccccc1)c1[n]2c2c(cc1)cccc2)(Cc1ccccc1)Cc1ccccc1
Title of publication	C(sp3)‒H Alkenylation Catalyzed by Cationic Alkylhafnium Complexes: Stereoselective Synthesis of Trisubstituted Alkenes from 2,6-Dimethylpyridines and Internal Alkynes
Authors of publication	Lopez, Michael J.; Kondo, Ai; Nagae, Haruki; Yamamoto, Koji; Tsurugi, Hayato; Mashima, Kazushi
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	22
Pages of publication	3816
a	11.367 ± 0.007 Å
b	17.814 ± 0.011 Å
c	16.414 ± 0.01 Å
α	90°
β	92.835 ± 0.009°
γ	90°
Cell volume	3320 ± 4 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	4
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	0.0543
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
188900 (current)	2016-12-05	cif/ Adding structures of 4086795, 4086796, 4086797, 4086798 via cif-deposit CGI script.	4086798.cif