Crystallography Open Database

Information card for entry 4111506

Preview

Coordinates	4111506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 B2 Cl2 Hf N2
Calculated formula	C14 H20 B2 Cl2 Hf N2
SMILES	[Hf]123456789(Cl)(Cl)[c]%10([cH]3[cH]6[cH]7[cH]4%10)B(N(C)C)B([c]31[cH]2[cH]8[cH]9[cH]53)N(C)C
Title of publication	[2]Borametallocenophanes of Zr and Hf: Synthesis, Structure, and Polymerization Activity
Authors of publication	Holger Braunschweig; Manuela Gross; Mario Kraft; Marc O. Kristen; Dirk Leusser
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	3282 - 3283
a	9.7775 ± 0.0008 Å
b	12.1721 ± 0.001 Å
c	14.8995 ± 0.0012 Å
α	90°
β	104.724 ± 0.001°
γ	90°
Cell volume	1715 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0518
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
178886 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/15.	4111506.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111506.cif
63106	2012-07-18	cif/ Adding structures of 4111506 via cif-deposit CGI script.	4111506.cif