Crystallography Open Database

Information card for entry 7039553

Preview

Coordinates	7039553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H75 F3 N O7.5 P2 S Ti
Calculated formula	C44 H60 F3 N O6 P2 S Ti
SMILES	[Ti]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)(=O)([O]=C(c1ccccc1)c1ccccc1)OS(=O)(=O)C(F)(F)F.O(CC)CC
Title of publication	Metallo-Wittig chemistry of an alkylidene to form a terminal titanium oxo complex.
Authors of publication	Solowey, Douglas P.; Kurogi, Takashi; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	40
Pages of publication	15894 - 15901
a	16.5327 ± 0.0012 Å
b	12.0477 ± 0.0008 Å
c	27.564 ± 0.002 Å
α	90°
β	97.271 ± 0.004°
γ	90°
Cell volume	5446.1 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1519
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
188221 (current)	2016-11-08	cif/ Updating files of 7039553, 7039554 Original log message: Adding full bibliography for 7039553--7039554.cif.	7039553.cif
183521	2016-06-16	cif/ Adding structures of 7039553, 7039554 via cif-deposit CGI script.	7039553.cif