Crystallography Open Database

Information card for entry 1551246

Preview

Coordinates	1551246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H90 Cl3 Hf N3 O4 P2
Calculated formula	C75 H90 Cl3 Hf N3 O4 P2
SMILES	[Hf]12(Cl)(Cl)(Cl)Oc3c(N4C=2N(CC4)c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)C(C)(C)C.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
Title of publication	Anionic hafnium species: an active catalytic intermediate for the coupling of epoxides with CO <sub>2</sub> ?
Authors of publication	Lalrempuia, Ralte; Underhaug, Jarl; Törnroos, Karl W.; Le Roux, Erwan
Journal of publication	Chemical Communications
Year of publication	2019
Journal volume	55
Journal issue	50
Pages of publication	7227 - 7230
a	15.031 ± 0.0012 Å
b	15.1732 ± 0.0012 Å
c	20.3432 ± 0.0017 Å
α	109.719 ± 0.001°
β	93.383 ± 0.001°
γ	116.05 ± 0.001°
Cell volume	3804.3 ± 0.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1551246.cif
215717	2019-06-06	cif/ Adding structures of 1551245, 1551246, 1551247 via cif-deposit CGI script.	1551246.cif