Crystallography Open Database

Information card for entry 4082638

Preview

Coordinates	4082638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H44 Cl2 Sn2 Ti
Calculated formula	C26 H44 Cl2 Sn2 Ti
SMILES	[Sn]1([Sn]([c]23[cH]4[Ti]56789%102(Cl)(Cl)([cH]2[c]15[cH]7[cH]6[cH]82)[cH]3[cH]9[cH]4%10)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Synthesis and Structure of Group IV Distanna[2]metallocenophanes
Authors of publication	Arnold, Thomas; Braunschweig, Holger; Damme, Alexander; Krummenacher, Ivo; Radacki, Krzysztof
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	1
Pages of publication	254
a	15.7224 ± 0.0012 Å
b	9.0672 ± 0.0007 Å
c	20.1787 ± 0.0015 Å
α	90°
β	94.304 ± 0.002°
γ	90°
Cell volume	2868.5 ± 0.4 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	0.021
Residual factor for significantly intense reflections	0.017
Weighted residual factors for significantly intense reflections	0.0394
Weighted residual factors for all reflections included in the refinement	0.0421
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
178715 (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 4/08/26.	4082638.cif
104468	2014-03-11	cif/ Adding structures of 4082637, 4082638, 4082639, 4082640, 4082641 via cif-deposit CGI script.	4082638.cif