Crystallography Open Database

Information card for entry 4321244

Preview

Coordinates	4321244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H48 N4 Ti
Calculated formula	C64 H46 N4 Ti
SMILES	[Ti]1234([n]5c6=C(c7n3c(C(=c3[n]2c(C(=c2n1c(=C(c5cc6)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc7)c1ccc(cc1)C)[C](#[C]4C#Cc1ccccc1)c1ccccc1
Title of publication	Synthesis and Molecular Structure of (TTP)Ti(1,2-η2-PhC\τbC-C\τbCPh)
Authors of publication	Jinyuan Chen; Ilia A. Guzei; L. Keith Woo
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3715 - 3717
a	14.1665 ± 0.0007 Å
b	24.7743 ± 0.0012 Å
c	16.2716 ± 0.0008 Å
α	90°
β	97.994 ± 0.001°
γ	90°
Cell volume	5655.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0965
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.1685
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4321244.html