Crystallography Open Database

Information card for entry 4088138

Preview

Coordinates	4088138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H45 N12 Y
Calculated formula	C33 H45 N12 Y
SMILES	[Y]123456([n]7n(c(cc7C)C)C4n4[n]1c(cc4C)C)([n]1n(c(cc1C)C)C5n1[n]2c(cc1C)C)[n]1n(c(cc1C)C)C6n1[n]3c(cc1C)C
Title of publication	Selective Intermolecular C‒H Bond Activation: A Straightforward Synthetic Approach to Heteroalkyl Yttrium Complexes Containing a Bis(pyrazolyl)methyl Ligand
Authors of publication	Lyubov, Dmitry M.; Cherkasov, Anton V.; Fukin, Georgy K.; Trifonov, Alexander A.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	2
Pages of publication	126
a	10.6958 ± 0.0007 Å
b	11.91 ± 0.0007 Å
c	15.3329 ± 0.001 Å
α	91.922 ± 0.001°
β	96.08 ± 0.001°
γ	115.751 ± 0.001°
Cell volume	1742.43 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
237311 (current)	2019-11-24	cif/ Adding structures of 4088138, 4088139, 4088140, 4088141, 4088142, 4088143, 4088144 via cif-deposit CGI script.	4088138.cif