Crystallography Open Database

Information card for entry 7710465

Preview

Coordinates	7710465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H56 O2 Ti2
Calculated formula	C41 H56 O2 Ti2
SMILES	[Ti]123456789%10([C]%11(=[C]1([C]2(=[C]3([C]4%11=[CH2]5)C)C)C)CC1(C[C]23=[C]4([Ti]5%11%12%13%14%15%162([C]4(=[C]5([C]3%11=[CH2]%12)C)C)([c]2([c]%16([c]%15([c]%14([c]%132C)C)C)C)C)O1)C)O%10)[c]1([c]9([c]8([c]7([c]61C)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	14.8155 ± 0.0003 Å
b	15.1689 ± 0.0003 Å
c	15.7197 ± 0.0003 Å
α	90°
β	96.329 ± 0.001°
γ	90°
Cell volume	3511.23 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0917
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7710465.cif