Crystallography Open Database

Information card for entry 7711563

Preview

Coordinates	7711563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H39 Cl3 O2 P2 Ti
Calculated formula	C22 H39 Cl3 O2 P2 Ti
SMILES	c12c3cccc1O[P](C(C)(C)C)(C(C)(C)C)[Ti]2(Cl)(Cl)(Cl)[P](C(C)(C)C)(C(C)(C)C)O3
Title of publication	Synthesis and reactivity of titanium ‘POCOP’ pincer complexes
Authors of publication	Webster, Leah; Krämer, Tobias; Chadwick, F. Mark
Journal of publication	Dalton Transactions
Year of publication	2022
a	9.8749 ± 0.0002 Å
b	10.5591 ± 0.0003 Å
c	13.2857 ± 0.0003 Å
α	90°
β	99.419 ± 0.002°
γ	90°
Cell volume	1366.62 ± 0.06 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for all reflections	0.136
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.0055
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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