Crystallography Open Database

Information card for entry 1551245

Preview

Coordinates	1551245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H59 Cl Hf N2 O4
Calculated formula	C38 H59 Cl Hf N2 O4
SMILES	C12N3CCN2c2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O[Hf]=1(Cl)(Oc1c3cc(cc1C(C)(C)C)C(C)(C)C)(OC(C)C)[O]1CCCC1
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	15.7324 ± 0.0016 Å
b	13.8338 ± 0.0014 Å
c	19.0436 ± 0.0019 Å
α	90°
β	110.691 ± 0.001°
γ	90°
Cell volume	3877.3 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0464
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1551245.cif
215717	2019-06-06	cif/ Adding structures of 1551245, 1551246, 1551247 via cif-deposit CGI script.	1551245.cif