Crystallography Open Database

Information card for entry 4071667

Preview

Coordinates	4071667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 Hf O Si
Calculated formula	C31 H46 Hf O Si
SMILES	C(=C\c1ccccc1)(/[Hf]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)O)[Si](C)(C)C
Title of publication	Synthesis and Reactions of Cp*2Hf(η2-PhC2SiMe3) with Water and Carbon Dioxide†
Authors of publication	Beweries, Torsten; Burlakov, Vladimir V.; Peitz, Stephan; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	15
Pages of publication	3954
a	15.9367 ± 0.0011 Å
b	11.7378 ± 0.0005 Å
c	16.5513 ± 0.0009 Å
α	90°
β	114.011 ± 0.005°
γ	90°
Cell volume	2828.2 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0301
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178605 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/16.	4071667.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071667.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071667.cif
43967	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071667 via cif-deposit CGI script.	4071667.cif