Crystallography Open Database

Information card for entry 7003436

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Coordinates	7003436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H61 B O3 Ti3
Calculated formula	C39 H61 B O3 Ti3
SMILES	C12[Ti]345678([c]9([c]3([c]4([c]5([c]69C)C)C)C)C)O[Ti]34561([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)O[Ti]13452([c]2([c]5([c]4([c]3([c]12C)C)C)C)C)[O]7[B]1(C2CCCC1CCC2)[H]8
Title of publication	Group 13 organoderivatives supported on a metallic oxide model
Authors of publication	González-del Moral, Octavio; Hernán-Gómez, Alberto; Martín, Avelino; Mena, Miguel; Santamaría, Cristina
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	1
Pages of publication	44
a	11.313 ± 0.003 Å
b	19.171 ± 0.017 Å
c	19.088 ± 0.012 Å
α	90°
β	105.61 ± 0.03°
γ	90°
Cell volume	3987 ± 4 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	0.1341
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7003436.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003436.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003436.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.	7003436.cif