Crystallography Open Database

Information card for entry 4306830

Preview

Coordinates	4306830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H57 Al Hf N2 O
Calculated formula	C41 H57 Al Hf N2 O
SMILES	[Hf]12345678(O[Al]9([N](=C(C=C(N9c9c(cccc9C(C)C)C(C)C)C)C)c9c(cccc9C(C)C)C(C)C)C)(C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Synthesis, Structural Characterization, Catalytic Properties, and Theoretical Study of Compounds Containing an Al-O-M (M = Ti, Hf) Core
Authors of publication	Prabhuodeyara M. Gurubasavaraj; Swadhin K. Mandal; Herbert W. Roesky; Rainer B. Oswald; Aritra Pal; Mathias Noltemeyer
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1056 - 1061
a	9.921 ± 0.002 Å
b	10.276 ± 0.002 Å
c	19.616 ± 0.003 Å
α	88.28 ± 0.02°
β	87.17 ± 0.02°
γ	68.47 ± 0.02°
Cell volume	1857.9 ± 0.6 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0221
Residual factor for significantly intense reflections	0.0178
Weighted residual factors for significantly intense reflections	0.0369
Weighted residual factors for all reflections included in the refinement	0.0375
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179106 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/68.	4306830.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306830.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306830.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306830.cif