Crystallography Open Database

Information card for entry 7716072

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Coordinates	7716072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 Cl4 N4 Ti2
Calculated formula	C38 H40 Cl4 N4 Ti2
Title of publication	Mechanistic study of pyrazole synthesis <i>via</i> oxidation-induced N-N coupling of diazatitanacycles.
Authors of publication	Cheng, Yukun; Huh, Daniel N.; Tonks, Ian A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	22
Pages of publication	9510 - 9515
a	9.3405 ± 0.0009 Å
b	9.3839 ± 0.0007 Å
c	21.029 ± 0.002 Å
α	90°
β	90.745 ± 0.002°
γ	90°
Cell volume	1843 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.043
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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