Crystallography Open Database

Information card for entry 7128295

Preview

Coordinates	7128295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 P2 Ti
Calculated formula	C37 H44 P2 Ti
SMILES	c1(c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)P=[Ti]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)[P](C)(C)C
Title of publication	Titanocene pnictinidene complexes.
Authors of publication	Fischer, Malte; Reiß, Fabian; Hering-Junghans, Christian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	46
Pages of publication	5626 - 5629
a	16.6969 ± 0.0008 Å
b	10.4621 ± 0.0005 Å
c	18.3 ± 0.0008 Å
α	90°
β	99.112 ± 0.002°
γ	90°
Cell volume	3156.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0321
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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