Crystallography Open Database

Information card for entry 7004739

Preview

Coordinates	7004739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H44 Ba
Calculated formula	C30 H44 Ba
SMILES	[Ba]123456789%10([C]%11(=[C]1(C(=C(C%11(C[c]12[c]3([c]4([c]5([c]61C)C)C)C)C)C)C)C)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C
Title of publication	An unusual barium olefin complex
Authors of publication	Wiecko, Michal; Eidamshaus, Christian; Köppe, Ralf; Roesky, Peter W.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	36
Pages of publication	4837 - 4839
a	8.4363 ± 0.0011 Å
b	31.183 ± 0.005 Å
c	11.5308 ± 0.0017 Å
α	90°
β	116.408 ± 0.01°
γ	90°
Cell volume	2716.9 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
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	0.045
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179751 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/47.	7004739.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004739.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004739.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7004739.cif