Crystallography Open Database

Information card for entry 4121170

Preview

Coordinates	4121170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H50 P2 Ti
Calculated formula	C46 H50 P2 Ti
SMILES	C1(=C([Ti]234567891([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)P(c1ccccc1)c1ccccc1)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	10.1513 ± 0.0002 Å
b	42.0696 ± 0.0008 Å
c	17.7599 ± 0.0003 Å
α	90°
β	94.519 ± 0.001°
γ	90°
Cell volume	7561 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0557
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4121170.cif
107347	2014-03-18	cif/ Adding structures of 4121170 via cif-deposit CGI script.	4121170.cif