Crystallography Open Database

Information card for entry 4121171

Preview

Coordinates	4121171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H44 P2 Ti
Calculated formula	C46 H44 P2 Ti
SMILES	[C]1([Ti]23456789%10([C]#1P(c1ccccc1)c1ccccc1)[cH]1[cH]2[c]23[c]4(CCCC2)[c]51CC[c]16[c]2%10[c]9([cH]8[cH]71)CCCC2)P(c1ccccc1)c1ccccc1
Title of publication	Synthesis, Characterization and Reactivity of Group 4 Metallocene Bis(diphenylphosphino)acetylene Complexes-A Reactivity and Bonding Study
Authors of publication	Martin Haehnel; Sven Hansen; Kathleen Schubert; Perdita Arndt; Anke Spannenberg; Haijun Jiao; Uwe Rosenthal
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17556 - 17565
a	11.4225 ± 0.0002 Å
b	12.4016 ± 0.0002 Å
c	15.9682 ± 0.0003 Å
α	68.832 ± 0.001°
β	73.958 ± 0.001°
γ	72.245 ± 0.001°
Cell volume	1973.41 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121171.cif
107348	2014-03-18	cif/ Adding structures of 4121171 via cif-deposit CGI script.	4121171.cif