Crystallography Open Database

Information card for entry 1512958

Preview

Coordinates	1512958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O4 Ti
Calculated formula	C17 H13 N O4 Ti
SMILES	[Ti]123456789%10(OC(=O)c%11[n]1c(ccc%11)C(=O)O2)([cH]1[cH]4[cH]5[cH]3[cH]61)[cH]1[cH]7[cH]8[cH]%10[cH]91
Title of publication	Studies of titanocene and zirconocene pyridine-2,6-bis-thiocarboxylates exhibiting partial desulfurization
Authors of publication	Suryabhan Singh; Subrato Bhattacharya
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	230 - 236
a	8.0004 ± 0.0013 Å
b	7.7109 ± 0.001 Å
c	11.5957 ± 0.0014 Å
α	90°
β	95.946 ± 0.012°
γ	90°
Cell volume	711.49 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.2254
Weighted residual factors for all reflections included in the refinement	0.2351
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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