Crystallography Open Database

Information card for entry 4518515

Preview

Coordinates	4518515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H69 B11 Cl11 F N2 Si2 Ti2
Calculated formula	C40 H69 B11 Cl11 F N2 Si2 Ti2
SMILES	[Ti]12345(N(C(C)(C)C)[Si]([c]62[c]3([c]4([c]5([c]16C)C)C)C)(C)C)(C)[CH3][Ti]12345(N(C(C)(C)C)[Si]([c]62[c]3([c]4([c]5([c]16C)C)C)C)(C)C)C.Cl[B]1234[CH]567[B]891(Cl)[B]1%105(Cl)[B]5%116(Cl)[B]627(Cl)[B]27%11(Cl)[B]%11%105(Cl)[B]591(Cl)[B]138(Cl)[B]462(Cl)[B]7%1151Cl.Fc1ccccc1
Title of publication	Highly Efficient Carborane-Based Activators for Molecular Olefin Polymerization Catalysts
Authors of publication	Gunther, S. Olivia; Lai, Qingheng; Senecal, Todd; Huacuja, Rafael; Bremer, Sean; Pearson, David M.; DeMott, Jessica C.; Bhuvanesh, Nattamai; Ozerov, Oleg V.; Klosin, Jerzy
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	6
Pages of publication	3335 - 3342
a	12.1095 ± 0.0013 Å
b	15.0642 ± 0.0017 Å
c	17.4165 ± 0.0019 Å
α	83.88 ± 0.001°
β	75.362 ± 0.001°
γ	85.783 ± 0.001°
Cell volume	3052.9 ± 0.6 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
263578 (current)	2021-04-04	cif/ Updating files of 4518514, 4518515 Original log message: Adding full bibliography for 4518514--4518515.cif.	4518515.cif
262357	2021-03-03	cif/ Adding structures of 4518515 via cif-deposit CGI script.	4518515.cif