Crystallography Open Database

Information card for entry 1548906

Preview

Coordinates	1548906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H57 N O2 P2 S2 Ti
Calculated formula	C52 H57 N O2 P2 S2 Ti
SMILES	[Ti]123([P](c4c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c4)C)(C(C)C)C(C)C)(OC1c2ccccc2Sc2ccccc12)OC13c2ccccc2Sc2ccccc12
Title of publication	Room temperature olefination of methane with titanium-carbon multiple bonds.
Authors of publication	Kurogi, Takashi; Won, Joonghee; Park, Bohyun; Trofymchuk, Oleksandra S.; Carroll, Patrick J.; Baik, Mu-Hyun; Mindiola, Daniel J.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	13
Pages of publication	3376 - 3385
a	14.314 ± 0.003 Å
b	12.233 ± 0.003 Å
c	27.034 ± 0.006 Å
α	90°
β	102.751 ± 0.013°
γ	90°
Cell volume	4617 ± 1.8 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
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	0.0785
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
228779 (current)	2019-11-17	cif/ Updating files of 1548906, 1548907 Original log message: Adding full bibliography for 1548906--1548907.cif.	1548906.cif
206407	2018-02-14	cif/ Adding structures of 1548906, 1548907 via cif-deposit CGI script.	1548906.cif