Crystallography Open Database

Information card for entry 7710464

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Coordinates	7710464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H62 O2 Ti2
Calculated formula	C41 H62 O2 Ti2
SMILES	[Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)OCO[Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
Title of publication	Reactions of permethyltitanocene tucked-in derivatives with carbon dioxide
Authors of publication	Pinkas, Jiri; Gyepes, Róbert; Polášek, Miroslav; Mach, Karel; Horacek, Michal
Journal of publication	Dalton Transactions
Year of publication	2022
a	8.6607 ± 0.0006 Å
b	12.481 ± 0.001 Å
c	18.5972 ± 0.0015 Å
α	79.171 ± 0.003°
β	82.108 ± 0.003°
γ	71.927 ± 0.003°
Cell volume	1870.3 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
275964 (current)	2022-06-11	cif/ Adding structures of 7710463, 7710464, 7710465, 7710466 via cif-deposit CGI script.	7710464.cif