Crystallography Open Database

Information card for entry 4083916

Preview

Coordinates	4083916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H47 Hf2 N3 O
Calculated formula	C33 H47 Hf2 N3 O
SMILES	[cH]12[c]3([c]4([cH]5[c]1(C)[Hf]16782345([c]2([cH]1[c]6([c]7([cH]82)C)C)C)(N[Hf]12345678([c]9([cH]1[c]2([cH]3[c]49C)C)C)([cH]1[c]8([c]7([cH]6[c]51C)C)C)N)N=C=O)C)C
Title of publication	N‒H and N‒C Bond Formation with an N2-Derived Dihafnium μ-Nitrido Complex
Authors of publication	Semproni, Scott P.; Chirik, Paul J.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	14
Pages of publication	3727
a	9.51 ± 0.005 Å
b	20.961 ± 0.005 Å
c	16.071 ± 0.005 Å
α	90°
β	106.194 ± 0.005°
γ	90°
Cell volume	3076 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0179
Residual factor for significantly intense reflections	0.0146
Weighted residual factors for significantly intense reflections	0.0327
Weighted residual factors for all reflections included in the refinement	0.0339
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178728 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/39.	4083916.cif
121335	2014-08-05	cif/ Updating files of 4083916, 4083917, 4083918, 4083919, 4083920, 4083921, 4083922, 4083923, 4083924 Original log message: Adding full bibliography for 4083916--4083924.cif.	4083916.cif
119599	2014-07-08	cif/ Adding structures of 4083916, 4083917, 4083918, 4083919, 4083920, 4083921, 4083922, 4083923, 4083924 via cif-deposit CGI script.	4083916.cif