Crystallography Open Database

Information card for entry 7039618

Preview

Coordinates	7039618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H119 N4 O8 Ti2
Calculated formula	C81 H119 N4 O8 Ti2
Title of publication	Sterically (un)encumbered mer-tridentate N-heterocyclic carbene complexes of titanium(iv) for the copolymerization of cyclohexene oxide with CO2.
Authors of publication	Hessevik, Julie; Lalrempuia, Ralte; Nsiri, Hajar; Törnroos, Karl W; Jensen, Vidar R.; Le Roux, Erwan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	37
Pages of publication	14734 - 14744
a	16.7643 ± 0.0016 Å
b	27.625 ± 0.003 Å
c	17.7509 ± 0.0017 Å
α	90°
β	112.623 ± 0.001°
γ	90°
Cell volume	7588.2 ± 1.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0739
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1672
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
187146 (current)	2016-10-08	cif/ Updating files of 7039616, 7039617, 7039618 Original log message: Adding full bibliography for 7039616--7039618.cif.	7039618.cif
183869	2016-06-23	cif/ Adding structures of 7039616, 7039617, 7039618 via cif-deposit CGI script.	7039618.cif